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DOE OSTI2020

Materials Data on B4Mo by Materials Project

MoB4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.34 Å. In the second Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form edge-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.18 Å. B+1.50- is bonded in a 7-coordinate geometry to three Mo6+ and four equivalent B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.77–2.22 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on B4Mo by Materials Project

MoB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are twelve shorter (2.41 Å) and two longer (2.42 Å) Mo–B bond lengths. In the second Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Mo6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.93 Å. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Mo6+ and seven B+1.50- atoms. The B–B bond length is 1.69 Å.

36 MATERIALS SCIENCE↗