U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaTaNO2 by Materials Project
Abstract
CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.49 Å) and two longer (2.60 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ca–N bond lengths are 2.85 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.21 Å. N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.more »
- Publication Date:
- Other Number(s):
- mp-556340
- 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; Ca-N-O-Ta; CaTaNO2; crystal structure
- OSTI Identifier:
- 1269299
- DOI:
- https://doi.org/10.17188/1269299
Citation Formats
Materials Data on CaTaNO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269299.
Materials Data on CaTaNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1269299
2020.
"Materials Data on CaTaNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1269299. https://www.osti.gov/servlets/purl/1269299. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1269299,
title = {Materials Data on CaTaNO2 by Materials Project},
abstractNote = {CaTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four O2- atoms. There are two shorter (2.49 Å) and two longer (2.60 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Ca–N bond lengths are 2.85 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.03–2.21 Å. N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ta5+ atoms to form distorted corner-sharing OCa2Ta2 tetrahedra.},
doi = {10.17188/1269299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}