Materials Data on Th2Cu(PO4)3 by Materials Project
CuTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.67 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+, 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:
- 1281728
- Report Number(s):
- mp-6698
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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