Materials Data on Mn3B8Mo3 by Materials Project

Abstract

Mo3Mn3B8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.31 Å. In the second Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.36–2.47 Å. In the third Mo2+ site, Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of face and edge-sharing MoB12 cuboctahedra. There are eight shorter (2.37 Å) and four longer (2.45 Å) Mo–B bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.12–2.24 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.16–2.45 Å. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Mn–B bond distances ranging from 2.14–2.24 Å. There are eight inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Mn2+, and three B+1.50- atoms. There is two shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+ and three B+1.50- atoms. All B–B bond lengths are 1.83 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Mn2+, and three B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Mo2+, two equivalent Mn2+, and three B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five Mn2+, and two equivalent B+1.50- atoms. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Mo2+, one Mn2+, and two equivalent B+1.50- atoms. In the seventh B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five Mn2+, and two equivalent B+1.50- atoms. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three Mo2+, four equivalent Mn2+, and two equivalent B+1.50- atoms.