Materials Data on Ca4Sb2O by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1189705
- Report Number(s):
- mp-13660
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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