Materials Data on KVH4O7 by Materials Project

Abstract

KVH4O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.79–3.21 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.72–3.41 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.64–2.65 Å. In the second V site, V is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.62–2.74 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.38 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two V, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a 4-coordinate geometry to one K, one V, one H, and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one V, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one K, one V, and one O atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, two V, and one O atom. The O–O bond length is 1.47 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one V, one H, and one O 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 one K and one V atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one V and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one K and two H atoms.