Materials Data on K3Be3B3P6O25 by Materials Project

Abstract

(KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom.