Materials Data on BaCu2SnSe4 by Materials Project
BaCu2SnSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.45 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent SnSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.45–2.50 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.59–2.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Cu1+, and one Sn4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1188732
- Report Number(s):
- mp-12364
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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