Materials Data on CuPO3 by Materials Project
CuPO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPO3 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Cu–O bond lengths are 1.90 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ 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:
- 1301098
- Report Number(s):
- mp-772192
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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