U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaBiTe2 by Materials Project
Abstract
NaBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Na–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form TeNa4Bi2 octahedra that share corners with six equivalent TeNa4Bi2 octahedra and edges with twelve TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1221099
- 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; Bi-Na-Te; NaBiTe2; crystal structure
- OSTI Identifier:
- 1751053
- DOI:
- https://doi.org/10.17188/1751053
Citation Formats
Materials Data on NaBiTe2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751053.
Materials Data on NaBiTe2 by Materials Project. United States. doi:https://doi.org/10.17188/1751053
2020.
"Materials Data on NaBiTe2 by Materials Project". United States. doi:https://doi.org/10.17188/1751053. https://www.osti.gov/servlets/purl/1751053. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1751053,
title = {Materials Data on NaBiTe2 by Materials Project},
abstractNote = {NaBiTe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six Te2- atoms to form NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, edges with four equivalent NaTe6 octahedra, and edges with eight equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Na–Te bond lengths. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six equivalent BiTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with eight equivalent NaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.16 Å) and four longer (3.20 Å) Bi–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Na1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Na1+ and two equivalent Bi3+ atoms to form TeNa4Bi2 octahedra that share corners with six equivalent TeNa4Bi2 octahedra and edges with twelve TeNa2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1751053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}