U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Sn2(PO4)3 by Materials Project
Abstract
Li3Sn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Li3Sn2(PO4)3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.53 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-585408
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li3Sn2(PO4)3; Li-O-P-Sn
- OSTI Identifier:
- 1277127
- DOI:
- https://doi.org/10.17188/1277127
Citation Formats
The Materials Project. Materials Data on Li3Sn2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277127.
The Materials Project. Materials Data on Li3Sn2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1277127
The Materials Project. 2020.
"Materials Data on Li3Sn2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1277127. https://www.osti.gov/servlets/purl/1277127. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1277127,
title = {Materials Data on Li3Sn2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Sn2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Li3Sn2(PO4)3 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.53 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sn–O bond lengths. In the second Sn3+ site, Sn3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom.},
doi = {10.17188/1277127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}