Materials Data on Zn(CoO2)2 by Materials Project

ZnCo2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the tenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is three shorter (1.95 Å) and one longer (2.03 Å) Co–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.04 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.10 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.11 Å) Zn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share a cornercorner with one OZn2Co2 tetrahedra and corners with three OCo4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Co3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share corners with five OZnCo3 trigonal pyramids and edges with two equivalent OZn2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted corner-sharing OZnCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Co3+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OZn2Co2 tetrahedra and a cornercorner with one OZnCo3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom.

ZnCo₂O₄ 具有类尖晶石结构，结晶于单斜晶系Cm空间群。该结构为三维骨架结构，包含12种不等价的三价钴离子（Co³⁺）位点。
在第一类Co³⁺位点中，Co³⁺与6个二价氧离子（O²⁻）配位形成CoO₆八面体，该八面体与3个CoO₄四面体、3个ZnO₄四面体分别共顶点，同时与2个等价的ZnO₆八面体、4个CoO₆八面体分别共边，Co—O键长分布范围为1.92~1.97 Å。
在第二类Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与3个等价的CoO₄四面体、3个等价的ZnO₄四面体分别共顶点，同时与2个ZnO₆八面体、4个CoO₆八面体分别共边，Co—O键长分布范围为1.91~1.97 Å。
在第三类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个CoO₆八面体、6个ZnO₆八面体分别共顶点，共顶点八面体的倾斜角范围为53°~61°，Co—O键长分布范围为1.87~1.93 Å。
在第四类Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与2个等价的ZnO₄四面体、4个CoO₄四面体分别共顶点，同时与3个CoO₆八面体、3个ZnO₆八面体分别共边，Co—O键长分布范围为1.90~1.98 Å。
在第五类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与3个ZnO₆八面体、9个CoO₆八面体分别共顶点，共顶点八面体的倾斜角范围为57°~63°，Co—O键长分布范围为1.94~2.01 Å。
在第六类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个CoO₆八面体、6个ZnO₆八面体分别共顶点，共顶点八面体的倾斜角范围为53°~62°，该位点存在2个较短的Co—O键（1.87 Å）与2个较长的Co—O键（1.92 Å）。
在第七类Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与6个CoO₄四面体共顶点，同时与2个等价的CoO₆八面体、4个ZnO₆八面体分别共边，Co—O键长分布范围为1.91~1.96 Å。
在第八类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个CoO₆八面体、6个ZnO₆八面体分别共顶点，共顶点八面体的倾斜角范围为53°~61°，Co—O键长分布范围为1.87~1.93 Å。
在第九类Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与1个ZnO₄四面体、5个CoO₄四面体分别共顶点，同时与3个CoO₆八面体、3个ZnO₆八面体分别共边，Co—O键长分布范围为1.91~1.98 Å。
在第十类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与6个CoO₆八面体、6个ZnO₆八面体分别共顶点，共顶点八面体的倾斜角范围为53°~61°，Co—O键长分布范围为1.87~1.94 Å。
在第十一类Co³⁺位点中，Co³⁺与6个O²⁻配位形成CoO₆八面体，该八面体与3个等价的CoO₄四面体、3个等价的ZnO₄四面体分别共顶点，同时与2个ZnO₆八面体、4个CoO₆八面体分别共边，Co—O键长分布范围为1.91~1.97 Å。
在第十二类Co³⁺位点中，Co³⁺与4个O²⁻配位形成CoO₄四面体，该四面体与3个ZnO₆八面体、9个CoO₆八面体分别共顶点，共顶点八面体的倾斜角范围为57°~63°，该位点存在3个较短的Co—O键（1.95 Å）与1个较长的Co—O键（2.03 Å）。
该结构包含8种不等价的二价锌离子（Zn²⁺）位点。
在第一类Zn²⁺位点中，Zn²⁺与4个O²⁻配位形成ZnO₄四面体，该四面体与3个ZnO₆八面体、9个CoO₆八面体分别共顶点，共顶点八面体的倾斜角范围为57°~63°，该位点存在3个较短的Zn—O键（1.96 Å）与1个较长的Zn—O键（2.04 Å）。
在第二类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与3个CoO₄四面体、3个ZnO₄四面体分别共顶点，同时与6个CoO₆八面体共边，Zn—O键长分布范围为2.05~2.07 Å。
在第三类Zn²⁺位点中，Zn²⁺与4个O²⁻配位形成ZnO₄四面体，该四面体与3个ZnO₆八面体、9个CoO₆八面体分别共顶点，共顶点八面体的倾斜角范围为58°~63°，Zn—O键长分布范围为1.96~2.05 Å。
在第四类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与2个等价的ZnO₄四面体、4个CoO₄四面体分别共顶点，同时与1个ZnO₆八面体共边、与5个CoO₆八面体共边，Zn—O键长分布范围为2.03~2.12 Å。
在第五类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与6个CoO₄四面体共顶点，同时与2个ZnO₆八面体、4个等价的CoO₆八面体分别共边，该位点存在4个较短的Zn—O键（2.05 Å）与2个较长的Zn—O键（2.10 Å）。
在第六类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与6个CoO₄四面体共顶点，同时与2个ZnO₆八面体、4个CoO₆八面体分别共边，Zn—O键长分布范围为2.05~2.11 Å。
在第七类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与1个ZnO₄四面体、5个CoO₄四面体分别共顶点，同时与1个ZnO₆八面体共边、与5个CoO₆八面体共边，Zn—O键长分布范围为2.05~2.09 Å。
在第八类Zn²⁺位点中，Zn²⁺与6个O²⁻配位形成ZnO₆八面体，该八面体与6个CoO₄四面体共顶点，同时与2个ZnO₆八面体、4个CoO₆八面体分别共边，该位点存在4个较短的Zn—O键（2.06 Å）与2个较长的Zn—O键（2.11 Å）。
该结构包含24种不等价的O²⁻位点。
在第一类O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个Co³⁺、2个Zn²⁺配位。
在第二类O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与2个等价的Co³⁺、2个Zn²⁺配位。
在第三类O²⁻位点中，O²⁻与3个Co³⁺、1个Zn²⁺配位，形成畸变OZnCo₃三角锥，该三角锥与1个OZn₂Co₂四面体共顶点，同时与3个OCo₄三角锥共顶点。
在第四类O²⁻位点中，O²⁻与4个Co³⁺配位，形成畸变的共顶点OCo₄三角锥。
在第五类O²⁻位点中，O²⁻与2个Co³⁺、2个Zn²⁺配位，形成兼具畸变共边与共顶点特征的OZn₂Co₂三角锥。
在第六类O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第七类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第八类O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第九类O²⁻位点中，O²⁻与3个Co³⁺、1个Zn²⁺配位，形成畸变OZnCo₃三角锥，该三角锥与5个OZnCo₃三角锥共顶点，同时与2个等价的OZn₂Co₂三角锥共边。
在第十类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co³⁺、2个Zn²⁺配位。
在第十一类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第十二类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co³⁺、2个Zn²⁺配位。
在第十三类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第十四类O²⁻位点中，O²⁻与3个Co³⁺、1个Zn²⁺配位，形成畸变的共顶点OZnCo₃三角锥。
在第十五类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第十六类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第十七类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co³⁺、2个Zn²⁺配位。
在第十八类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与2个Co³⁺、2个Zn²⁺配位。
在第十九类O²⁻位点中，O²⁻与2个等价的Co³⁺、2个Zn²⁺配位，形成畸变的共顶点OZn₂Co₂四面体。
在第二十类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第二十一类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第二十二类O²⁻位点中，O²⁻与4个Co³⁺配位，形成畸变OCo₄三角锥，该三角锥与2个等价的OZn₂Co₂四面体共顶点，同时与1个OZnCo₃三角锥共顶点。
在第二十三类O²⁻位点中，O²⁻以畸变矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。
在第二十四类O²⁻位点中，O²⁻以矩形跷跷板状配位几何与3个Co³⁺、1个Zn²⁺配位。