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Materials Data on Ti3B4Mo3 by Materials Project

Ti3Mo3B4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ti–B bond distances ranging from 2.43–2.45 Å. In the second Ti2+ site, Ti2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.36 Å) and two longer (2.43 Å) Ti–B bond lengths. 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 four shorter (2.38 Å) and two longer (2.41 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 a spread of Mo–B bond distances ranging from 2.36–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti2+, six Mo2+, and one B3- atom. The B–B bond length is 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four equivalent Mo2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four Ti2+, four Mo2+, and one B3- atom. The B–B bond length is 1.82 Å.

36 MATERIALS SCIENCE↗

Materials Data on TiB2Mo by Materials Project

TiMoB2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ti–B bond distances ranging from 2.34–2.48 Å. Mo2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Mo–B bond distances ranging from 2.33–2.50 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti4+, three equivalent Mo2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.84 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Ti4+, four equivalent Mo2+, and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗

Materials Data on TiB4Mo by Materials Project

B4MoTi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ti4+ is bonded to twelve equivalent B+1.50- atoms to form TiB12 cuboctahedra that share edges with twelve equivalent MoB12 cuboctahedra, faces with two equivalent MoB12 cuboctahedra, and faces with six equivalent TiB12 cuboctahedra. All Ti–B bond lengths are 2.36 Å. Mo2+ is bonded to twelve equivalent B+1.50- atoms to form MoB12 cuboctahedra that share edges with twelve equivalent TiB12 cuboctahedra, faces with two equivalent TiB12 cuboctahedra, and faces with six equivalent MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent Ti4+, three equivalent Mo2+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.76 Å.

36 MATERIALS SCIENCE↗