Materials Data on K2Co(B2O5)6 by Materials Project

Abstract

K2Co(B2O5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–2.49 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of B–O bond distances ranging from 1.42–1.63 Å. In the second 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 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the fifth 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 1.36–1.44 Å. In the sixth 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 1.35–1.45 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. 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 bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one B, and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Co, and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one K and one O atom.