Materials Data on K2GeB4O11 by Materials Project

Abstract

K2B4GeO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.22 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 2.69–3.29 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and a cornercorner with one GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one B, and one Ge atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one B, and one Ge atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two B atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one B, and one Ge atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms.