Materials Data on K2V3P2O13F2 by Materials Project

Abstract

K2V3P2O13F2 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 eight O and two F atoms. There are a spread of K–O bond distances ranging from 2.83–3.27 Å. There are one shorter (2.80 Å) and one longer (2.81 Å) K–F bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to seven O and two F atoms. There are a spread of K–O bond distances ranging from 2.76–3.23 Å. There are one shorter (2.77 Å) and one longer (3.23 Å) K–F bond lengths. There are three inequivalent V sites. In the first V site, V is bonded to five O and one F atom to form distorted VO5F octahedra that share corners with four PO4 tetrahedra and a faceface with one VO5F octahedra. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. The V–F bond length is 2.11 Å. In the second V site, V is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of V–O bond distances ranging from 1.66–2.20 Å. There are one shorter (1.97 Å) and one longer (2.29 Å) V–F bond lengths. In the third V site, V is bonded to five O and one F atom to form distorted VO5F octahedra that share corners with four PO4 tetrahedra and a faceface with one VO5F octahedra. There are a spread of V–O bond distances ranging from 1.61–2.09 Å. The V–F bond length is 2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four VO5F octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one 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 1-coordinate geometry to one K, one V, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two V and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to two K and one V atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a single-bond geometry to one K and one V atom. In the thirteenth O site, O is bonded in a single-bond geometry to one K atom. There are two inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two K and two equivalent V atoms. In the second F site, F is bonded in a distorted trigonal pyramidal geometry to two K and two V atoms.