Materials Data on Na2B4O17 by Materials Project

Abstract

Na2B4O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.88 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.30 Å) and two longer (2.88 Å) Na–O bond lengths. There are two 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 1.38–1.42 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 1.32–1.46 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one B atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a water-like geometry to one Na and one O atom. In the fifth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent B atoms. In the eighth O site, O is bonded in a water-like geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.