Materials Data on RbCuPO4 by Materials Project
RbCuPO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.46 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Cu2+, 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:
- 1281622
- Report Number(s):
- mp-669427
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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