Materials Data on Fe5Ni7S16 by Materials Project

Fe5Ni7S16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS6 octahedra and corners with eight NiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–S bond distances ranging from 2.10–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.29 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are fourteen inequivalent Ni+2.43+ sites. In the first Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.33 Å. In the second Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. All Ni–S bond lengths are 2.17 Å. In the third Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the fourth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.19 Å. In the fifth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the sixth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. In the seventh Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.16 Å) and three longer (2.17 Å) Ni–S bond lengths. In the eighth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra and edges with six FeS6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Ni–S bond lengths. In the ninth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.16–2.18 Å. In the tenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.31 Å. In the eleventh Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. In the twelfth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.17 Å) and three longer (2.18 Å) Ni–S bond lengths. In the thirteenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, an edgeedge with one NiS6 octahedra, and edges with five FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.34 Å. In the fourteenth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five FeS6 octahedra and corners with seven NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted corner-sharing SFeNi3 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the ninth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twelfth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the thirteenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with four SFe2Ni2 trigonal pyramids and edges with two SFeNi3 trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form distorted corner-sharing SFe2Ni2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFeNi3 trigonal pyramids. In the eighteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-third S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-eighth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFeNi3 trigonal pyramids and an edgeedge with one SFe2Ni2 trigonal pyramid. In the twenty-ninth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the thirty-second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids.

Fe5Ni7S16为类尖晶石结构（Spinel-like structured），结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维骨架结构。存在10个不等价的Fe³⁺晶位。在第一个Fe³⁺晶位中，Fe³⁺与4个S²⁻配位形成FeS4四面体（FeS4 tetrahedra），该四面体与4个FeS6八面体（FeS6 octahedra）及8个NiS6八面体（NiS6 octahedra）共角相连。共角八面体的倾斜角范围为54°~59°，Fe–S键长分布区间为2.10~2.14 Å。
在第二个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与2个等价的FeS4四面体共角、与4个NiS4四面体共角，与1个FeS6八面体共边，同时与5个NiS6八面体共边，Fe–S键长分布区间为2.26~2.28 Å。
在第三个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Fe–S键长分布区间为2.26~2.31 Å。
在第四个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与2个等价的NiS6八面体共边，同时与4个FeS6八面体共边，Fe–S键长分布区间为2.27~2.30 Å。
在第五个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Fe–S键长分布区间为2.27~2.29 Å。
在第六个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与2个等价的NiS6八面体共边，同时与4个FeS6八面体共边，Fe–S键长分布区间为2.28~2.30 Å。
在第七个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与2个FeS6八面体共边，同时与4个NiS6八面体共边，Fe–S键长分布区间为2.26~2.28 Å。
在第八个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与6个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Fe–S键长分布区间为2.27~2.30 Å。
在第九个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与1个FeS4四面体共角、与5个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Fe–S键长分布区间为2.26~2.31 Å。
在第十个Fe³⁺晶位中，Fe³⁺与6个S²⁻配位形成FeS6八面体，该八面体与1个FeS4四面体共角、与5个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Fe–S键长分布区间为2.26~2.31 Å。
存在14个不等价的Ni².43+晶位。在第一个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与3个等价的FeS4四面体共角、与3个等价的NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Ni–S键长分布区间为2.30~2.33 Å。
在第二个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与4个NiS6八面体共角、与8个FeS6八面体共角。共角八面体的倾斜角范围为55°~60°，所有Ni–S键长均为2.17 Å。
在第三个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与2个等价的FeS4四面体共角、与4个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Ni–S键长分布区间为2.29~2.34 Å。
在第四个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与5个NiS6八面体共角、与7个FeS6八面体共角。共角八面体的倾斜角范围为56°~60°，Ni–S键长分布区间为2.17~2.19 Å。
在第五个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与2个等价的FeS4四面体共角、与4个NiS4四面体共角，与3个FeS6八面体共边，同时与3个NiS6八面体共边，Ni–S键长分布区间为2.29~2.34 Å。
在第六个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与5个NiS6八面体共角、与7个FeS6八面体共角。共角八面体的倾斜角范围为56°~60°，Ni–S键长分布区间为2.17~2.20 Å。
在第七个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与4个NiS6八面体共角、与8个FeS6八面体共角。共角八面体的倾斜角范围为55°~59°，存在1条较短的Ni–S键（2.16 Å）与3条较长的Ni–S键（2.17 Å）。
在第八个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与6个NiS4四面体共角，与6个FeS6八面体共边，存在2条较短的Ni–S键（2.30 Å）与4条较长的Ni–S键（2.31 Å）。
在第九个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与4个NiS6八面体共角、与8个FeS6八面体共角。共角八面体的倾斜角范围为56°~59°，Ni–S键长分布区间为2.16~2.18 Å。
在第十个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与6个NiS4四面体共角，与2个等价的NiS6八面体共边，同时与4个FeS6八面体共边，Ni–S键长分布区间为2.29~2.31 Å。
在第十一个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与6个NiS4四面体共角，与2个等价的NiS6八面体共边，同时与4个FeS6八面体共边，存在4条较短的Ni–S键（2.30 Å）与2条较长的Ni–S键（2.31 Å）。
在第十二个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与5个NiS6八面体共角、与7个FeS6八面体共角。共角八面体的倾斜角范围为56°~60°，存在1条较短的Ni–S键（2.17 Å）与3条较长的Ni–S键（2.18 Å）。
在第十三个Ni².43+晶位中，Ni².43+与6个S²⁻配位形成NiS6八面体，该八面体与1个FeS4四面体共角、与5个NiS4四面体共角，与1个NiS6八面体共边，同时与5个FeS6八面体共边，Ni–S键长分布区间为2.30~2.34 Å。
在第十四个Ni².43+晶位中，Ni².43+与4个S²⁻配位形成NiS4四面体，该四面体与5个FeS6八面体共角、与7个NiS6八面体共角。共角八面体的倾斜角范围为56°~59°，Ni–S键长分布区间为2.17~2.20 Å。
存在32个不等价的S²⁻晶位。在第一个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与1个Fe³⁺及3个Ni².43+配位。在第二个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的共角SFeNi3三角锥。在第三个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第四个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第五个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第六个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第七个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第八个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第九个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与6个SFe2Ni2三角锥共角，并与1个SFeNi3三角锥共边。在第十个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第十一个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与3个Fe³⁺及1个Ni².43+配位。在第十二个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与3个SFe2Ni2三角锥共角，并与1个SFeNi3三角锥共边。在第十三个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与4个SFe2Ni2三角锥共角，并与2个SFeNi3三角锥共边。在第十四个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与3个Fe³⁺及1个Ni².43+配位。在第十五个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第十六个S²⁻晶位中，S²⁻与2个Fe³⁺及2个Ni².43+配位，形成畸变的共角SFe2Ni2三角锥。在第十七个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成兼具畸变共边与共角结构的SFeNi3三角锥。在第十八个S²⁻晶位中，S²⁻与2个Fe³⁺及2个Ni².43+配位，形成兼具畸变共边与共角结构的SFe2Ni2三角锥。在第十九个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第二十个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第二十一个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第二十二个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第二十三个S²⁻晶位中，S²⁻与2个Fe³⁺及2个Ni².43+配位，形成兼具畸变共边与共角结构的SFe2Ni2三角锥。在第二十四个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第二十五个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与1个Fe³⁺及3个Ni².43+配位。在第二十六个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与3个Fe³⁺及1个Ni².43+配位。在第二十七个S²⁻晶位中，S²⁻以畸变矩形跷跷板型配位几何与3个Fe³⁺及1个Ni².43+配位。在第二十八个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与6个SFeNi3三角锥共角，并与1个SFe2Ni2三角锥共边。在第二十九个S²⁻晶位中，S²⁻与2个Fe³⁺及2个Ni².43+配位，形成兼具畸变共边与共角结构的SFe2Ni2三角锥。在第三十个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与3个SFeNi3三角锥共角，并与2个SFe2Ni2三角锥共边。在第三十一个S²⁻晶位中，S²⁻以矩形跷跷板型配位几何与2个Fe³⁺及2个Ni².43+配位。在第三十二个S²⁻晶位中，S²⁻与1个Fe³⁺及3个Ni².43+配位，形成畸变的SFeNi3三角锥，该三角锥与3个SFeNi3三角锥共角，并与2个SFe2Ni2三角锥共边。