Materials Data on KYbP4(H4O9)2 by Materials Project

Abstract

KYbP4(H4O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to two equivalent H and eight O atoms. Both K–H bond lengths are 2.98 Å. There are a spread of K–O bond distances ranging from 2.97–3.27 Å. Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are four 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 0.99 Å. In the second 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 third H site, H is bonded in a single-bond geometry to one K and 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 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Yb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K, one Yb, and two H atoms. In the seventh O site, O is bonded in a distorted L-shaped geometry to one K atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted water-like geometry to one Yb and two H atoms.