Materials Data on CaU(SeO4)2 by Materials Project
CaU(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaU(SeO4)2 sheet oriented in the (1, 0, -1) direction. Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.03–2.48 Å. U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.40 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.97 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in an L-shaped geometry to one U6+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Se4+ 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:
- 1267804
- Report Number(s):
- mp-554227
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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