DOI: 10.17188/1725532
title: Materials Data on CaV6O23 by Materials Project

description: (CaV6O20)2(O2)3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of three water molecules and one CaV6O20 sheet oriented in the (1, 0, 0) direction. In the CaV6O20 sheet, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.43 Å. There are six inequivalent V sites. In the first 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 1.62–2.32 Å. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–1.95 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–1.96 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.03 Å. In the fifth V site, V is bonded to six O atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.68–2.08 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one V, and one O atom. The O–O bond length is 1.34 Å. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. In the twelfth O site, O is bonded in a single-bond geometry to one V atom. In the thirteenth O site, O is bonded in a single-bond geometry to one V atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one V atom. In the seventeenth O site, O is bonded in a single-bond geometry to one V atom. In the eighteenth O site, O is bonded to four V atoms to form distorted corner-sharing OV4 trigonal pyramids. In the nineteenth O site, O is bonded in a 2-coordinate geometry to two equivalent V atoms. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom.