Materials Data on BaGdCuTe3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654104· OSTI ID:1654104

BaGdCuTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.49–3.96 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.06 Å) and four longer (3.13 Å) Gd–Te bond lengths. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with two equivalent CuTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.66 Å) and two longer (2.73 Å) Cu–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.

• 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: 1654104
• Report Number(s): mp-1095273
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-Gd-Te
BaGdCuTe3
crystal structure