Materials Data on NaB15 by Materials Project

Abstract

NaB15 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.50–2.88 Å. There are six inequivalent B sites. In the first B site, B is bonded in a distorted rectangular see-saw-like geometry to four B atoms. There is two shorter (1.60 Å) and two longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.76–2.08 Å. In the third B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the fourth B site, B is bonded in a 4-coordinate geometry to one Na and five B atoms. There is two shorter (1.72 Å) and one longer (2.16 Å) B–B bond length. In the fifth B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the sixth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.78 Å.