Materials Data on K5NaV2(MoO5)6 by Materials Project

Abstract

K5NaV2(MoO5)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to eight O atoms. There are four shorter (2.90 Å) and four longer (3.34 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.28 Å. Na is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.54–2.89 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.36 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Na, and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K and two Mo atoms. In the third O site, O is bonded in a 2-coordinate geometry to one K, one V, and two equivalent Mo atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to two equivalent V and three Mo atoms. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Na, and one Mo atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Mo atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Na, and one V atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom.