Materials Data on V3BO5 by Materials Project

V3BO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. In the second V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.09 Å) and four longer (2.21 Å) V–O bond lengths. In the third V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 2.01–2.18 Å. In the fourth V+2.33+ site, V+2.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.14 Å) and two longer (2.19 Å) V–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five V+2.33+ atoms to form OV5 square pyramids that share corners with two equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, edges with three equivalent OV5 square pyramids, and an edgeedge with one OV4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded to four V+2.33+ atoms to form OV4 tetrahedra that share corners with three equivalent OV5 square pyramids, corners with three equivalent OV4 tetrahedra, and an edgeedge with one OV5 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+2.33+ and one B3+ atom.