Materials Data on Na2B4O11 by Materials Project

Abstract

Na2B4O11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.88 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the third Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.62 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 1.34–1.39 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 1.32–1.43 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a 2-coordinate geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na and one O atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Na atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Na atom. In the tenth O site, O is bonded in a linear geometry to two equivalent B atoms. In the eleventh O site, O is bonded in a linear geometry to two equivalent B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms.