Materials Data on CsBaIn2(PO4)3 by Materials Project
CsBaIn2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.29 Å. Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.34 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.14 Å) and three longer (2.19 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.16 Å) and three longer (2.17 Å) In–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 15–48°. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, two equivalent Ba2+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, one In3+, and one P5+ atom.
- 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:
- 1263453
- Report Number(s):
- mp-532541
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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