Materials Data on CsV3B2P4(H4O11)2 by Materials Project

Abstract

CsV3B2P4(H4O11)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to six O2- atoms to form CsO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent BO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are two shorter (3.19 Å) and four longer (3.30 Å) Cs–O bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CsO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are four shorter (2.03 Å) and two longer (2.12 Å) V–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent CsO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–71°. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO6 octahedra, corners with three VO6 octahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–74°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one V3+, and two equivalent H1+ atoms.