Materials Data on Ca4Sb2O by Materials Project
Abstract
Ca4Sb2O 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 to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing CaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (3.20 Å) and four longer (3.36 Å) Ca–Sb bond lengths. The Ca–O bond length is 2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ca–Sb bond lengths are 3.28 Å. Both Ca–O bond lengths are 2.36 Å. Sb3- 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°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-13660
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca4Sb2O; Ca-O-Sb
- OSTI Identifier:
- 1189705
- DOI:
- https://doi.org/10.17188/1189705
Citation Formats
The Materials Project. Materials Data on Ca4Sb2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189705.
The Materials Project. Materials Data on Ca4Sb2O by Materials Project. United States. doi:https://doi.org/10.17188/1189705
The Materials Project. 2020.
"Materials Data on Ca4Sb2O by Materials Project". United States. doi:https://doi.org/10.17188/1189705. https://www.osti.gov/servlets/purl/1189705. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1189705,
title = {Materials Data on Ca4Sb2O by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Sb2O 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 to five equivalent Sb3- and one O2- atom to form a mixture of distorted edge and corner-sharing CaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are one shorter (3.20 Å) and four longer (3.36 Å) Ca–Sb bond lengths. The Ca–O bond length is 2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ca–Sb bond lengths are 3.28 Å. Both Ca–O bond lengths are 2.36 Å. Sb3- 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 = {10.17188/1189705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}