Materials Data on LiCaPrTeO6 by Materials Project
LiCaPrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.75 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There is five shorter (1.95 Å) and one longer (1.97 Å) Te–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, one Pr3+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two equivalent Pr3+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Ca2+, one Pr3+, and one Te6+ atom to form distorted corner-sharing OLiCaPrTe tetrahedra.
- 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:
- 1207764
- Report Number(s):
- mp-40186
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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