Materials Data on Li3P3(WO6)2 by Materials Project
Li3P3(WO6)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two WO6 octahedra, corners with four equivalent PO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. There are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three equivalent LiO4 trigonal pyramids. There are three shorter (2.17 Å) and three longer (2.18 Å) W–O bond lengths. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent PO4 tetrahedra and corners with three equivalent LiO4 trigonal pyramids. There are three shorter (2.13 Å) and three longer (2.20 Å) W–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra and corners with four equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one W3+, and one P5+ atom to form distorted corner-sharing OLi2PW tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one W3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ 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:
- 1305099
- Report Number(s):
- mp-777465
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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