Materials Data on KV2P2H4O13 by Materials Project

Abstract

KV2P2H4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to two equivalent H and ten O atoms. Both K–H bond lengths are 2.83 Å. There are a spread of K–O bond distances ranging from 2.90–3.28 Å. V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.31 Å. P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are two 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 single-bond geometry to one K and one O atom. The H–O bond length is 1.01 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one V and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one V, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one V and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the fifth O site, O is bonded in a distorted water-like geometry to one K, one V, and two H atoms. In the sixth O site, O is bonded in a single-bond geometry to one K and one V atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent K atoms.