Materials Data on Zn3Co4(SbO6)2 by Materials Project

Co4Zn3(SbO6)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three CoO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three CoO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Zn–O bond distances ranging from 1.97–2.13 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SbO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two Co2+, one Zn2+, and one Sb5+ atom to form distorted corner-sharing OZnCo2Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Zn2+, and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share corners with two equivalent OZnCo2Sb tetrahedra and a cornercorner with one OZnCo3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, one Zn2+, and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom.

Co₄Zn₃(SbO₆)₂ 为尖晶石衍生结构，结晶于三斜晶系P-1空间群。该结构为三维骨架结构，包含5个不等价的二价钴（Co²⁺）位点。在第一个Co²⁺位点中，Co²⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与2个SbO₆八面体共享棱，同时与4个CoO₆八面体共享棱。Co-O键的键长分布范围为2.03~2.23 Å。在第二个Co²⁺位点中，Co²⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与3个CoO₆八面体共享棱，同时与3个SbO₆八面体共享棱。Co-O键的键长分布范围为1.99~2.28 Å。在第三个Co²⁺位点中，Co²⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与2个等价的SbO₆八面体共享棱，同时与4个CoO₆八面体共享棱。Co-O键的键长分布范围为2.04~2.18 Å。在第四个Co²⁺位点中，Co²⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与3个CoO₆八面体共享棱，同时与3个SbO₆八面体共享棱。Co-O键的键长分布范围为2.00~2.25 Å。在第五个Co²⁺位点中，Co²⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与2个等价的SbO₆八面体共享棱，同时与4个CoO₆八面体共享棱。Co-O键的键长分布范围为2.04~2.17 Å。体系中包含3个不等价的二价锌（Zn²⁺）位点。在第一个Zn²⁺位点中，Zn²⁺与4个O²⁻配位形成ZnO₄四面体，该四面体与4个SbO₆八面体共享顶点，同时与8个CoO₆八面体共享顶点。共顶八面体的倾斜角范围为50~63°。Zn-O键的键长分布范围为1.94~2.20 Å。在第二个Zn²⁺位点中，Zn²⁺与4个O²⁻配位形成ZnO₄四面体，该四面体与5个SbO₆八面体共享顶点，同时与7个CoO₆八面体共享顶点。共顶八面体的倾斜角范围为52~63°。Zn-O键的键长分布范围为1.97~2.13 Å。在第三个Zn²⁺位点中，Zn²⁺与4个O²⁻配位形成ZnO₄四面体，该四面体与3个SbO₆八面体共享顶点，同时与9个CoO₆八面体共享顶点。共顶八面体的倾斜角范围为54~63°。Zn-O键的键长分布范围为1.93~2.08 Å。体系中包含3个不等价的五价锑（Sb⁵⁺）位点。在第一个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与2个等价的SbO₆八面体共享棱，同时与4个CoO₆八面体共享棱。Sb-O键的键长分布范围为1.99~2.06 Å。在第二个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体与6个ZnO₄四面体共享顶点，与1个SbO₆八面体共享单条棱，同时与5个CoO₆八面体共享棱。Sb-O键的键长分布范围为1.99~2.13 Å。在第三个Sb⁵⁺位点中，Sb⁵⁺与6个O²⁻配位形成SbO₆八面体，该八面体与6个ZnO₄四面体共享顶点，同时与6个CoO₆八面体共享棱。该位点存在2条较短的Sb-O键（键长为2.01 Å）与4条较长的Sb-O键（键长为2.02 Å）。体系中包含12个不等价的氧离子（O²⁻）位点。在第一个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第二个O²⁻位点中，O²⁻与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位，形成畸变的共顶OZnCo₂Sb四面体。在第三个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第四个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第五个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与1个Co²⁺、1个Zn²⁺以及2个Sb⁵⁺配位。在第六个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第七个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co²⁺以及1个Zn²⁺配位。在第八个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第九个O²⁻位点中，O²⁻与3个Co²⁺以及1个Zn²⁺配位，形成畸变的OZnCo₃三角锥，该三角锥与2个等价的OZnCo₂Sb四面体共享顶点，同时与1个OZnCo₃三角锥共享顶点。在第十个O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。在第十一个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与1个Co²⁺、1个Zn²⁺以及2个Sb⁵⁺配位。在第十二个O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Co²⁺、1个Zn²⁺以及1个Sb⁵⁺配位。