Materials Data on CdCu2GeSe4 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1729921· OSTI ID:1729921

Cu2CdGeSe4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent GeSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.47 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent GeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.69 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.45 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SeCdCu2Ge tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SeCdCu2Ge tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SeCdCu2Ge tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Ge4+ atom to form corner-sharing SeCdCu2Ge tetrahedra.

• 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: 1729921
• Report Number(s): mp-1226932
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Cu-Ge-Se
CdCu2GeSe4
crystal structure