Materials Data on K2PH4O7 by Materials Project

Abstract

K2PH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.17 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.70–2.95 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 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 (1.02 Å) and one longer (1.61 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one P, and two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one P, and one H atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two K, one P, and one H atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K, one P, and one H atom. In the fifth O site, O is bonded in a single-bond geometry to two K and one H atom. In the sixth O site, O is bonded in a single-bond geometry to three K and one H atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent K and one H atom.