Materials Data on MnB4Mo3 by Materials Project

Abstract

Mo3MnB4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.32–2.50 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.44 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.31–2.43 Å. Mn2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mn–B bond distances ranging from 2.22–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo+3.33+, one Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.83 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to five Mo+3.33+, two equivalent Mn2+, and two equivalent B3- atoms.