DOI: 10.17188/1682937
title: Materials Data on K2V3(PO5)4 by Materials Project

description: K2V3(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.80–3.17 Å. There are three inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.17 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the third V site, V is bonded to five O atoms to form distorted VO5 square pyramids that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.94 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO5 square pyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two K, one V, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one K and one V atom. In the tenth O site, O is bonded in a distorted water-like geometry to one K and one V atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one V and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one V and one P atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one V atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the nineteenth O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one P atom.