Materials Data on BaCrCu3Se4 by Materials Project
BaCrCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent Se2- atoms to form BaSe4 tetrahedra that share corners with four equivalent CrSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ba–Se bond lengths are 3.00 Å. Cr3+ is bonded to four equivalent Se2- atoms to form CrSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Cr–Se bond lengths are 2.35 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent BaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent CrSe4 tetrahedra. All Cu–Se bond lengths are 2.58 Å. Se2- is bonded to one Ba2+, one Cr3+, and three equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeBaCrCu3 trigonal bipyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1653807
- Report Number(s):
- mp-1182275
- Country of Publication:
- United States
- Language:
- English
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