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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VCrB4 by Materials Project

VCrB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. V3+ is bonded to twelve equivalent B+1.50- atoms to form VB12 cuboctahedra that share edges with twelve equivalent CrB12 cuboctahedra, faces with two equivalent CrB12 cuboctahedra, and faces with six equivalent VB12 cuboctahedra. All V–B bond lengths are 2.29 Å. Cr3+ is bonded to twelve equivalent B+1.50- atoms to form CrB12 cuboctahedra that share edges with twelve equivalent VB12 cuboctahedra, faces with two equivalent VB12 cuboctahedra, and faces with six equivalent CrB12 cuboctahedra. All Cr–B bond lengths are 2.27 Å. B+1.50- is bonded in a 9-coordinate geometry to three equivalent V3+, three equivalent Cr3+, and three equivalent B+1.50- atoms. All B–B bond lengths are 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Cr3B8 by Materials Project

V9Cr3B8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are two shorter (2.25 Å) and four longer (2.26 Å) V–B bond lengths. In the third V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are four shorter (2.26 Å) and two longer (2.28 Å) V–B bond lengths. In the fourth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of V–B bond distances ranging from 2.25–2.27 Å. In the fifth V2+ site, V2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) V–B bond lengths. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.28 Å) and two longer (2.29 Å) Cr–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven V2+, one Cr2+, and one B3- atom. The B–B bond length is 1.80 Å. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to six V2+, two Cr2+, and one B3- atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrB2 by Materials Project

(VCr)B2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. V3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of V–B bond distances ranging from 2.20–2.30 Å. Cr3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.20–2.31 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent V3+, three equivalent Cr3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent V3+, four equivalent Cr3+, and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cr3B8 by Materials Project

V3Cr3B8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are six shorter (2.21 Å) and one longer (2.27 Å) V–B bond lengths. In the second V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.36 Å. In the third V2+ site, V2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.28–2.35 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.27 Å. In the second Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.19–2.28 Å. In the third Cr2+ site, Cr2+ is bonded in a 7-coordinate geometry to seven B+1.50- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.26 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 V2+, two equivalent Cr2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six V2+ and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent V2+, two equivalent Cr2+, and three B+1.50- atoms. Both B–B bond lengths are 1.75 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, 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 V2+, one Cr2+, and two equivalent B+1.50- atoms. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent V2+, five Cr2+, 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 V2+, four equivalent Cr2+, and two equivalent B+1.50- atoms.

36 MATERIALS SCIENCE↗