DOI: 10.17188/1726534
title: Materials Data on V4Cd3(PO4)6 by Materials Project

description: Cd3V4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 1.95–2.13 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 1.95–2.13 Å. In the third 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 1.94–2.17 Å. In the fourth 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 1.96–2.14 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.37 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.39 Å. In the third Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.38 Å. There are six 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. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second 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 46–52°. 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. 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 34–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the fifth 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 33–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth 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 35–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 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 Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Cd2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one P5+ atom.