Materials Data on Ca3Co2(RhO6)2 by Materials Project

Ca3Co2(RhO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two RhO6 octahedra, edges with two equivalent CoO6 pentagonal pyramids, and faces with two RhO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.92–2.02 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a faceface with one CaO8 hexagonal bipyramid, and a faceface with one CoO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.89–2.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.92–2.44 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 pentagonal pyramids that share edges with two equivalent CaO8 hexagonal bipyramids and faces with two RhO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Rh, and one Co atom.

Ca₃Co₂(RhO₆)₂晶体属于三斜晶系P1空间群（triclinic P1 space group），其结构为三维网状结构。存在三个不等价的钙（Ca）位点：在第一个钙位点中，钙原子以八配位几何（8-coordinate geometry）与八个氧原子配位，Ca-O键的键长分布范围为2.34~2.68埃（Å）。在第二个钙位点中，钙原子与八个氧原子配位形成畸变CaO₈六方双锥（hexagonal bipyramids），该结构分别与两个RhO₆八面体（octahedra）共顶角（corner-sharing）、与两个等价的CoO₆五方锥（pentagonal pyramids）共棱（edge-sharing）、并与两个RhO₆八面体共面（face-sharing）；共顶角八面体的倾斜角为11°，Ca-O键的键长分布范围为2.37~2.64埃。在第三个钙位点中，钙原子以八配位几何与八个氧原子配位，Ca-O键的键长分布范围为2.39~2.65埃。存在两个不等价的铑（Rh）位点：在第一个铑位点中，铑原子以六配位几何与六个氧原子配位形成RhO₆八面体，该八面体分别与一个CaO₈六方双锥共顶角、与一个CaO₈六方双锥共面、并与一个CoO₆五方锥共面；Rh-O键的键长分布范围为1.92~2.02埃。在第二个铑位点中，铑原子以六配位几何与六个氧原子配位形成RhO₆八面体，该八面体分别与一个CaO₈六方双锥共顶角、与一个CaO₈六方双锥共面、并与一个CoO₆五方锥共面；Rh-O键的键长分布范围为1.89~2.02埃。存在两个不等价的钴（Co）位点：在第一个钴位点中，钴原子以六配位几何与六个氧原子配位，Co-O键的键长分布范围为1.92~2.44埃。在第二个钴位点中，钴原子与六个氧原子配位形成畸变CoO₆五方锥，该结构分别与两个等价的CaO₈六方双锥共棱、并与两个RhO₆八面体共面；Co-O键的键长分布范围为1.86~1.92埃。存在十二个不等价的氧（O）位点：第一个氧位点中，氧原子以畸变矩形跷跷板状几何（distorted rectangular see-saw-like geometry）与两个钙原子、一个铑原子及一个钴原子配位。第二个氧位点中，氧原子以矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第三个氧位点中，氧原子以矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第四个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第五个氧位点中，氧原子以矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第六个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第七个氧位点中，氧原子以矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第八个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第九个氧位点中，氧原子以矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第十个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第十一个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。第十二个氧位点中，氧原子以畸变矩形跷跷板状几何与两个钙原子、一个铑原子及一个钴原子配位。