Materials Data on CsK2LaV2O8 by Materials Project

Abstract

CsK2LaV2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.47 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.24 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.33 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with five VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent LaO7 pentagonal bipyramids and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, four K1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one La3+, and one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, one La3+, and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, one La3+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, one La3+, and one V5+ atom.