Materials Data on CaV8O24 by Materials Project

Abstract

CaV8O22O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two water molecules and one CaV8O22 sheet oriented in the (1, 0, 0) direction. In the CaV8O22 sheet, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.37 Å. There are eight inequivalent V sites. In the first 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 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 1.60–2.04 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 1.60–2.04 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 1.67–2.03 Å. In the fifth 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 1.61–2.57 Å. In the sixth 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 1.61–2.52 Å. In the seventh 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 1.66–2.58 Å. In the eighth 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 1.61–2.06 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a distorted T-shaped 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 distorted T-shaped geometry to three V atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to three V atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two V atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three V atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three V atoms. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a single-bond geometry to one V atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one V 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 single-bond geometry to one V atom. In the fifteenth O site, O is bonded in a single-bond geometry to one V atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one V atom. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one O atom. The O–O bond length is 1.37 Å. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one O atom.