Materials Data on SrCu2GeSe4 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191619· OSTI ID:1191619

SrCu2GeSe4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.19–3.36 Å. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with four equivalent GeSe4 tetrahedra, and an edgeedge with one CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.49 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.41–2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Cu1+, and one Ge4+ 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: 1191619
• Report Number(s): mp-16179
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Se-Sr
SrCu2GeSe4
crystal structure