Materials Data on CsTa(PO4)2 by Materials Project
CsTa(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.49 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Ta–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–29°. There is one shorter (1.49 Å) and three longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ 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:
- 1270681
- Report Number(s):
- mp-559118
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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