Materials Data on V2AgP3O11 by Materials Project

Abstract

V2AgP3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. 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 six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.16 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 VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.15 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–3.15 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 four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+, one Ag1+, and one P5+ 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 trigonal planar geometry to two V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom.