U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca4As2O by Materials Project
Abstract
Ca4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (2.96 Å) and four longer (3.27 Å) Ca–As bond lengths. The Ca–O bond length is 2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ca–As bond lengths are 3.12 Å. Both Ca–O bond lengths are 2.28 Å. As3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-8789
- 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; As-Ca-O; Ca4As2O; crystal structure
- OSTI Identifier:
- 1312713
- DOI:
- https://doi.org/10.17188/1312713
Citation Formats
Materials Data on Ca4As2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312713.
Materials Data on Ca4As2O by Materials Project. United States. doi:https://doi.org/10.17188/1312713
2020.
"Materials Data on Ca4As2O by Materials Project". United States. doi:https://doi.org/10.17188/1312713. https://www.osti.gov/servlets/purl/1312713. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1312713,
title = {Materials Data on Ca4As2O by Materials Project},
abstractNote = {Ca4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (2.96 Å) and four longer (3.27 Å) Ca–As bond lengths. The Ca–O bond length is 2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ca–As bond lengths are 3.12 Å. Both Ca–O bond lengths are 2.28 Å. As3- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. O2- is bonded to six Ca2+ atoms to form corner-sharing OCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1312713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}