Materials Data on Cr11NiS16 by Materials Project

Cr11NiS16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.73+ sites. In the first Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.35–2.51 Å. In the second Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.46 Å. In the third Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the fourth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.54 Å. In the fifth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one NiS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Cr–S bond distances ranging from 2.42–2.48 Å. In the sixth Cr+2.73+ site, Cr+2.73+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.44–2.46 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.40–2.46 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.73+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.73+ atoms. In the fifth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the sixth S2- site, S2- is bonded to five Cr+2.73+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the seventh S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids. In the eighth S2- site, S2- is bonded to four Cr+2.73+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing SCr4Ni trigonal bipyramids.

Cr₁₁NiS₁₆结晶于三斜晶系P-1空间群，其结构为三维骨架。体系中存在6个不等价的Cr²·⁷³+配位位点。
在第一个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体与2个等价的NiS₆八面体共角、与4个CrS₆八面体共角、与6个CrS₆八面体共边，且与1个CrS₆八面体共面。共角八面体的倾斜角范围为47°~53°，Cr–S键长分布区间为2.35~2.51 Å。
在第二个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体与6个CrS₆八面体共角、与6个CrS₆八面体共边，且与1个NiS₆八面体共面。共角八面体的倾斜角范围为47°~52°，Cr–S键长分布区间为2.35~2.46 Å。
在第三个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体与2个等价的NiS₆八面体共角、与4个CrS₆八面体共角、与6个CrS₆八面体共边，且与1个CrS₆八面体共面。共角八面体的倾斜角范围为47°~52°，Cr–S键长分布区间为2.35~2.50 Å。
在第四个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体与2个等价的NiS₆八面体共角、与4个等价的CrS₆八面体共角、与6个CrS₆八面体共边，且与1个CrS₆八面体共面。共角八面体的倾斜角范围为46°~53°，Cr–S键长分布区间为2.33~2.54 Å。
在第五个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体与12个CrS₆八面体共角、与1个CrS₆八面体共边、与1个NiS₆八面体共边，且与2个CrS₆八面体共面。共角八面体的倾斜角范围为46°~53°，Cr–S键长分布区间为2.42~2.48 Å。
在第六个Cr²·⁷³+位点中，Cr²·⁷³+与6个S²-离子配位形成CrS₆八面体，该八面体为兼具面、边与角共享模式的CrS₆八面体。共角八面体的倾斜角范围为47°~53°，Cr–S键长分布区间为2.44~2.46 Å。
Ni²+与6个S²-离子配位形成NiS₆八面体，该八面体与12个CrS₆八面体共角、与2个等价的CrS₆八面体共边，且与2个等价的CrS₆八面体共面。共角八面体的倾斜角范围为47°~52°，Ni–S键长分布区间为2.40~2.46 Å。
体系中存在8个不等价的S²-配位位点：
在第一个S²-位点中，S²-以矩形跷跷板型配位几何构型与3个Cr²·⁷³+和1个Ni²+离子配位。
在第二个S²-位点中，S²-以矩形跷跷板型配位几何构型与4个Cr²·⁷³+离子配位。
在第三个S²-位点中，S²-以矩形跷跷板型配位几何构型与4个Cr²·⁷³+离子配位。
在第四个S²-位点中，S²-以矩形跷跷板型配位几何构型与4个Cr²·⁷³+离子配位。
在第五个S²-位点中，S²-与5个Cr²·⁷³+离子配位，形成兼具畸变边共享与角共享模式的SCr₅三角双锥结构。
在第六个S²-位点中，S²-与5个Cr²·⁷³+离子配位，形成兼具畸变边共享与角共享模式的SCr₅三角双锥结构。
在第七个S²-位点中，S²-与4个Cr²·⁷³+和1个Ni²+离子配位，形成兼具畸变边共享与角共享模式的SCr₄Ni三角双锥结构。
在第八个S²-位点中，S²-与4个Cr²·⁷³+和1个Ni²+离子配位，形成兼具畸变边共享与角共享模式的SCr₄Ni三角双锥结构。