U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3AuN by Materials Project
Abstract
Ca3AuN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Au and two equivalent N atoms. All Ca–Au bond lengths are 3.43 Å. Both Ca–N bond lengths are 2.42 Å. Au is bonded to twelve equivalent Ca atoms to form AuCa12 cuboctahedra that share corners with twelve equivalent AuCa12 cuboctahedra, faces with six equivalent AuCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AuCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-9040
- 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; Au-Ca-N; Ca3AuN; crystal structure
- OSTI Identifier:
- 1312935
- DOI:
- https://doi.org/10.17188/1312935
Citation Formats
Materials Data on Ca3AuN by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312935.
Materials Data on Ca3AuN by Materials Project. United States. doi:https://doi.org/10.17188/1312935
2020.
"Materials Data on Ca3AuN by Materials Project". United States. doi:https://doi.org/10.17188/1312935. https://www.osti.gov/servlets/purl/1312935. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1312935,
title = {Materials Data on Ca3AuN by Materials Project},
abstractNote = {Ca3AuN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Au and two equivalent N atoms. All Ca–Au bond lengths are 3.43 Å. Both Ca–N bond lengths are 2.42 Å. Au is bonded to twelve equivalent Ca atoms to form AuCa12 cuboctahedra that share corners with twelve equivalent AuCa12 cuboctahedra, faces with six equivalent AuCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AuCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1312935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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