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All sourcesNASA NTRSDOE OSTI
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 CrB4 by Materials Project

CrB4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cr6+ is bonded to twelve B+1.50- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.05–2.25 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 three equivalent Cr6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–2.14 Å. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to three equivalent Cr6+ and four equivalent B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCuB by Materials Project

CrCuB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent B3- atoms to form CrB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent CrB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Cr–B bond lengths are 2.20 Å. Cu1+ is bonded to four equivalent B3- atoms to form distorted CuB4 tetrahedra that share corners with four equivalent CrB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent CrB4 tetrahedra. All Cu–B bond lengths are 2.20 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Cr2+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗