Materials Data on Li3Sn2(PO4)3 by Materials Project
Abstract
Li3Sn2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.23–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.25 Å) Li–O bond lengths. 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 PO4 tetrahedra. There are amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-758376
- 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:
- 1291071
- DOI:
- https://doi.org/10.17188/1291071
Citation Formats
The Materials Project. Materials Data on Li3Sn2(PO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291071.
The Materials Project. Materials Data on Li3Sn2(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1291071
The Materials Project. 2020.
"Materials Data on Li3Sn2(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1291071. https://www.osti.gov/servlets/purl/1291071. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1291071,
title = {Materials Data on Li3Sn2(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Sn2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.23–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.25 Å) Li–O bond lengths. 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 PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 1.99–2.14 Å. In the second Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.69 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–43°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and a cornercorner with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Sn3+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi2SnP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Sn3+, and one P5+ atom to form distorted corner-sharing OLi2SnP trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom.},
doi = {10.17188/1291071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}