Materials Data on VCo2BO5 by Materials Project

VCo2BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (2.05 Å) and four longer (2.16 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.10 Å) and four longer (2.13 Å) Co–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent V3+ and two Co2+ atoms to form OV2Co2 tetrahedra that share corners with three equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, and an edgeedge with one OV2Co3 square pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to two equivalent V3+ and three Co2+ atoms to form OV2Co3 square pyramids that share corners with two equivalent OV2Co3 square pyramids, corners with three equivalent OV2Co2 tetrahedra, edges with three equivalent OV2Co3 square pyramids, and an edgeedge with one OV2Co2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, two equivalent Co2+, and one B3+ atom.

VCo₂BO₅结晶于斜方晶系（orthorhombic）的Pbam空间群。该晶体结构为三维框架结构。V³⁺与六个O²⁻配位形成VO₆八面体，该八面体与四个CoO₆八面体共享顶点，与两个等价的VO₆八面体共享棱，同时与五个CoO₆八面体共享棱。共顶点八面体的倾斜角范围为16°~62°。V–O键长分布在2.01~2.12 Å之间。
存在三个不等价的Co²⁺配位位点。在第一个Co²⁺位点中，Co²⁺与六个O²⁻配位形成CoO₆八面体，该八面体与两个等价的CoO₆八面体共享顶点，与两个等价的CoO₆八面体共享棱，同时与四个等价的VO₆八面体共享棱。共顶点八面体的倾斜角为61°。该位点的Co–O键长分为两组：两个较短键长为2.05 Å，四个较长键长为2.16 Å。
在第二个Co²⁺位点中，Co²⁺与六个O²⁻配位形成CoO₆八面体，该八面体与一个CoO₆八面体共享一个顶点，与两个等价的VO₆八面体共享顶点，与两个等价的VO₆八面体共享棱，同时与四个CoO₆八面体共享棱。共顶点八面体的倾斜角范围为61°~62°。该位点的Co–O键长分布在1.99~2.19 Å之间。
在第三个Co²⁺位点中，Co²⁺与六个O²⁻配位形成CoO₆八面体，该八面体与四个等价的VO₆八面体共享顶点，与两个等价的VO₆八面体共享棱，同时与六个CoO₆八面体共享棱。共顶点八面体的倾斜角为16°。该位点的Co–O键长分为两组：两个较短键长为2.10 Å，四个较长键长为2.13 Å。
B³⁺采取三角平面配位构型与三个O²⁻配位，所有B–O键长均为1.39 Å。
存在五个不等价的O²⁻配位位点。在第一个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与1个V³⁺、2个等价的Co²⁺以及1个B³⁺配位。
在第二个O²⁻位点中，O²⁻与两个等价的V³⁺和两个Co²⁺配位，形成OV₂Co₂四面体，该四面体与三个等价的OV₂Co₃方锥共享顶点、与三个等价的OV₂Co₂四面体共享顶点，并与一个OV₂Co₃方锥共享棱。
在第三个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与3个Co²⁺以及1个B³⁺配位。
在第四个O²⁻位点中，O²⁻与两个等价的V³⁺和三个Co²⁺配位，形成OV₂Co₃方锥，该方锥与两个等价的OV₂Co₃方锥共享顶点、与三个等价的OV₂Co₂四面体共享顶点、与三个等价的OV₂Co₃方锥共享棱，并与一个OV₂Co₂四面体共享棱。
在第五个O²⁻位点中，O²⁻采取畸变矩形跷跷板型配位几何，与1个V³⁺、2个等价的Co²⁺以及1个B³⁺配位。