Materials Data on K3B3O10 by Materials Project

Abstract

K3B3O10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.64–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two BO4 tetrahedra, edges with four KO8 hexagonal bipyramids, and edges with two BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. In the third K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with two BO4 tetrahedra, edges with four KO8 hexagonal bipyramids, and edges with two BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, and edges with two KO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.48 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two KO8 hexagonal bipyramids, a cornercorner with one BO4 tetrahedra, and edges with two KO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two B atoms. In the third O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one B atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two K and two B atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three K atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to three K and one B atom.