U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on InCuTe2 by Materials Project
Abstract
CuInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedralmore »
- Publication Date:
- Other Number(s):
- mp-1223863
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cu-In-Te; InCuTe2; crystal structure
- OSTI Identifier:
- 1738611
- DOI:
- https://doi.org/10.17188/1738611
Citation Formats
Materials Data on InCuTe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738611.
Materials Data on InCuTe2 by Materials Project. United States. doi:https://doi.org/10.17188/1738611
2020.
"Materials Data on InCuTe2 by Materials Project". United States. doi:https://doi.org/10.17188/1738611. https://www.osti.gov/servlets/purl/1738611. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1738611,
title = {Materials Data on InCuTe2 by Materials Project},
abstractNote = {CuInTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent InTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with six equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent CuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.94 Å) and four longer (2.97 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Cu1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu4 octahedra that share corners with six equivalent TeIn2Cu4 octahedra and edges with twelve TeIn4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1738611},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}