skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li9Sb3P8O29 by Materials Project

Abstract

Li9Sb3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There is one shorter (1.79 Å) and three longer (2.12 Å) Li–O bond length. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.36 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded tomore » four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.51 Å) and three longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-776589
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li9Sb3P8O29; Li-O-P-Sb
OSTI Identifier:
1304316
DOI:
10.17188/1304316

Citation Formats

The Materials Project. Materials Data on Li9Sb3P8O29 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304316.
The Materials Project. Materials Data on Li9Sb3P8O29 by Materials Project. United States. doi:10.17188/1304316.
The Materials Project. 2020. "Materials Data on Li9Sb3P8O29 by Materials Project". United States. doi:10.17188/1304316. https://www.osti.gov/servlets/purl/1304316. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304316,
title = {Materials Data on Li9Sb3P8O29 by Materials Project},
author = {The Materials Project},
abstractNote = {Li9Sb3P8O29 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.46 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There is one shorter (1.79 Å) and three longer (2.12 Å) Li–O bond length. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.36 Å. There are two 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 SbO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with four LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is one shorter (1.51 Å) and three longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.},
doi = {10.17188/1304316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: