Materials Data on Mg2B24C by Materials Project

Abstract

Mg2B24C crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to eight B and two equivalent C4- atoms. There are four shorter (2.27 Å) and four longer (2.31 Å) Mg–B bond lengths. Both Mg–C bond lengths are 2.54 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight B atoms. There are four shorter (2.13 Å) and four longer (2.47 Å) Mg–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.74–2.09 Å. In the second B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.91 Å. In the third B site, B is bonded in a distorted single-bond geometry to five B and one C4- atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–C bond length is 1.67 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to one Mg2+ and six B atoms. The B–B bond length is 1.96 Å. C4- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four equivalent B atoms.