Materials Data on Rb2PrO3 by Materials Project
Rb2PrO3 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four RbO6 octahedra, edges with five equivalent PrO6 octahedra, and edges with seven RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rb–O bond distances ranging from 2.82–3.09 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight RbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Rb–O bond distances ranging from 2.77–3.17 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RbO6 octahedra, edges with three equivalent PrO6 octahedra, and edges with nine RbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Pr–O bond distances ranging from 2.39–2.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Pr4+ atoms.
- 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:
- 1299685
- Report Number(s):
- mp-770322
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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