Materials Data on LiP7 by Materials Project
LiP7 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded to six P+0.14- atoms to form distorted LiP6 octahedra that share corners with two equivalent LiP6 octahedra and corners with eight PLiP3 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–P bond distances ranging from 2.68–2.96 Å. There are four inequivalent P+0.14- sites. In the first P+0.14- site, P+0.14- is bonded in a trigonal non-coplanar geometry to three P+0.14- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.14- site, P+0.14- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent P+0.14- atoms. In the third P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.14- site, P+0.14- is bonded to one Li1+ and three P+0.14- atoms to form distorted PLiP3 tetrahedra that share corners with two equivalent LiP6 octahedra and corners with six PLiP3 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. The P–P bond length is 2.29 Å.
- 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:
- 1201886
- Report Number(s):
- mp-27687
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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