Materials Data on Ca4P2O by Materials Project
Ca4P2O 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 P3- and one O2- atom. There are one shorter (2.87 Å) and four longer (3.24 Å) Ca–P bond lengths. The Ca–O bond length is 2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted linear geometry to four equivalent P3- and two equivalent O2- atoms. All Ca–P bond lengths are 3.05 Å. Both Ca–O bond lengths are 2.26 Å. P3- 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:
- 1263598
- Report Number(s):
- mp-5380
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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