DOI: 10.17188/1721071
title: Materials Data on KVH4O7 by Materials Project

description: 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.04 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 2.75–3.00 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 1-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.05 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 1.63–2.70 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. 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 single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.79 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 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 0.99 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 single-bond geometry to one K and one V atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K and one V atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one V and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and three H atoms. In the sixth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventh 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 eighth O site, O is bonded in a 1-coordinate geometry to one K, one V, one H, and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one K, one V, one H, and one O atom. The O–O bond length is 1.46 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one V, one H, and one O atom. In the eleventh 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 1.46 Å. In the twelfth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. The O–O bond length is 1.46 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one V, one H, and one O atom.