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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr2B3 by Materials Project

Cr2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.25–2.34 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Cr–B bond distances ranging from 2.12–2.26 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Cr+4.50+ and three B3- atoms. There is two shorter (1.71 Å) and one longer (1.73 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Cr+4.50+ and three B3- atoms. Both B–B bond lengths are 1.77 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Cr+4.50+ and two equivalent B3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5B3 by Materials Project

Cr5B3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.27 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to six B atoms. There are four shorter (2.18 Å) and two longer (2.49 Å) Cr–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to ten Cr atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Cr and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2B by Materials Project

Cr2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cr is bonded in a 4-coordinate geometry to four equivalent B atoms. All Cr–B bond lengths are 2.20 Å. B is bonded in a 10-coordinate geometry to eight equivalent Cr and two equivalent B atoms. Both B–B bond lengths are 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrB by Materials Project

CrB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.28 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Cr3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrB4 by Materials Project

CrB4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr6+ is bonded to twelve equivalent B+1.50- atoms to form a mixture of face and edge-sharing CrB12 cuboctahedra. There are four shorter (2.09 Å) and eight longer (2.21 Å) Cr–B bond lengths. B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrB2 by Materials Project

CrB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Cr6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. All Cr–B bond lengths are 2.28 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Cr6+ and three equivalent B3- atoms. All B–B bond lengths are 1.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2B by Materials Project

Cr2B is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent B atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 4-coordinate geometry to four equivalent B atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Cr–B bond lengths. B is bonded in a 10-coordinate geometry to eight Cr and two equivalent B atoms. Both B–B bond lengths are 2.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B4 by Materials Project

Cr3B4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two 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 2.14–2.27 Å. In the second Cr2+ site, Cr2+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are eight shorter (2.25 Å) and four longer (2.34 Å) Cr–B bond lengths. 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 seven Cr2+ and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to six Cr2+ and three B+1.50- atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗