Materials Data on Li2U3(PO5)4 by Materials Project
Li2U3(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with three PO4 tetrahedra and an edgeedge with one UO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.63 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent LiO5 square pyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Li1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one U6+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ 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:
- 1270553
- Report Number(s):
- mp-558910
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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