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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3B4 by Materials Project

Ta3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. In the second Ta4+ site, Ta4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.55 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta4+ and two equivalent B3- atoms. Both B–B bond lengths are 1.85 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Ta4+ and three B3- atoms. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaB by Materials Project

TaB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Ta–B bond distances ranging from 2.41–2.57 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Ta3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaB2 by Materials Project

TaB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.45 Å. B is bonded in a 9-coordinate geometry to six equivalent Ta and three equivalent B atoms. All B–B bond lengths are 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3B2 by Materials Project

Ta3B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four equivalent B atoms. All Ta–B bond lengths are 2.53 Å. In the second Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent B atoms. There are four shorter (2.46 Å) and two longer (2.51 Å) Ta–B bond lengths. B is bonded in a 9-coordinate geometry to eight Ta and one B atom. The B–B bond length is 1.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5B6 by Materials Project

Ta5B6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.55 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.37–2.56 Å. In the third Ta+3.60+ site, Ta+3.60+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing TaB12 cuboctahedra. There are eight shorter (2.46 Å) and four longer (2.50 Å) Ta–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six Ta+3.60+ and three B3- atoms. There is one shorter (1.81 Å) and two longer (1.85 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms. Both B–B bond lengths are 1.90 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta+3.60+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗