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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn3B4Mo3 by Materials Project

Mo3Mn3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.30 Å) and four longer (2.32 Å) Mo–B bond lengths. In the second Mo2+ site, Mo2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.31 Å) and two longer (2.34 Å) Mo–B bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Mn–B bond distances ranging from 2.20–2.39 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.21 Å) and two longer (2.22 Å) Mn–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Mo2+, two equivalent Mn2+, and one B3- atom. The B–B bond length is 1.93 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Mo2+, four Mn2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Mo2+, four Mn2+, and one B3- atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnB4Mo3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2B4Mo by Materials Project

MoMn2B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Mo2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. There are eight shorter (2.35 Å) and four longer (2.45 Å) Mo–B bond lengths. 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 2.13–2.22 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to two equivalent Mo2+, five equivalent Mn2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.80 Å. In the second 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. The B–B bond length is 1.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(BMo)2 by Materials Project

Mn(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.32 Å) and four longer (2.33 Å) Mo–B bond lengths. Mn2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mn–B bond lengths are 2.33 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Mn2+, and one B3- atom. The B–B bond length is 1.87 Å.

36 MATERIALS SCIENCE↗