DOI: 10.17188/1672704
title: Materials Data on Li3V2BP4H2O17 by Materials Project

description: Li3V2BP4H2O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.71 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.09 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one BO4 tetrahedra, and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V3+, one B3+, and one H1+ atom.