Materials Data on Co2(PO3)5 by Materials Project

Co2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.13 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom.

Co₂(PO₃)₅晶体属于单斜晶系Pc空间群，其结构为三维骨架结构。体系中存在两个不等价的平均价态为+2.50的钴离子（Co².⁵⁺）位点：在第一个Co².⁵⁺位点处，Co².⁵⁺与五个O²⁻离子配位，形成畸变的CoO₅四方锥多面体，该多面体与五个PO₄四面体共享顶点；Co—O键的键长分布范围为1.93~2.11 Å。在第二个Co².⁵⁺位点处，Co².⁵⁺同样与五个O²⁻离子配位，形成畸变的CoO₅四方锥多面体，该多面体与五个PO₄四面体共享顶点；其Co—O键的键长分布范围为1.96~2.13 Å。体系中存在五个不等价的P⁵⁺位点：在第一个P⁵⁺位点处，P⁵⁺与四个O²⁻离子配位形成PO₄四面体，该四面体与两个CoO₅四方锥多面体以及两个PO₄四面体共享顶点；P—O键的键长分布范围为1.50~1.60 Å。在第二个P⁵⁺位点处，P⁵⁺与四个O²⁻离子配位形成PO₄四面体，该四面体与两个等价的CoO₅四方锥多面体以及两个PO₄四面体共享顶点；P—O键的键长分布范围为1.50~1.63 Å。在第三个P⁵⁺位点处，P⁵⁺与四个O²⁻离子配位形成PO₄四面体，该四面体与两个等价的CoO₅四方锥多面体以及两个PO₄四面体共享顶点；P—O键的键长分布范围为1.50~1.62 Å。在第四个P⁵⁺位点处，P⁵⁺与四个O²⁻离子配位形成PO₄四面体，该四面体与两个CoO₅四方锥多面体以及两个PO₄四面体共享顶点；P—O键的键长分布范围为1.49~1.61 Å。在第五个P⁵⁺位点处，P⁵⁺与四个O²⁻离子配位形成PO₄四面体，该四面体与两个CoO₅四方锥多面体以及两个PO₄四面体共享顶点；P—O键的键长分布范围为1.50~1.63 Å。体系中存在十五个不等价的O²⁻位点：在第一个O²⁻位点处，O²⁻以二配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第二个O²⁻位点处，O²⁻以120°弯曲配位几何构型与两个P⁵⁺离子成键。在第三个O²⁻位点处，O²⁻以120°弯曲配位几何构型与两个P⁵⁺离子成键。在第四个O²⁻位点处，O²⁻以二配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第五个O²⁻位点处，O²⁻以150°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第六个O²⁻位点处，O²⁻以畸变的150°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第七个O²⁻位点处，O²⁻以畸变的120°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第八个O²⁻位点处，O²⁻以150°弯曲配位几何构型与两个P⁵⁺离子成键。在第九个O²⁻位点处，O²⁻以150°弯曲配位几何构型与两个P⁵⁺离子成键。在第十个O²⁻位点处，O²⁻以畸变的120°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第十一个O²⁻位点处，O²⁻以畸变的150°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第十二个O²⁻位点处，O²⁻以150°弯曲配位几何构型与两个P⁵⁺离子成键。在第十三个O²⁻位点处，O²⁻以二配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第十四个O²⁻位点处，O²⁻以150°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。在第十五个O²⁻位点处，O²⁻以150°弯曲配位几何构型与一个Co².⁵⁺和一个P⁵⁺离子成键。