Materials Data on BaCu2SnSe4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1188732· OSTI ID:1188732

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: 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: 1188732
• Report Number(s): mp-12364
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-Se-Sn
BaCu2SnSe4
crystal structure