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Title: Materials Data on Li3Sb(PO4)2 by Materials Project

Abstract

Li3Sb(PO4)2 crystallizes in the trigonal P3 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 1.95–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. In the fourth 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 1.95–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sb–O bond lengths. In the second Sb3+ site,more » Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759099
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; Li3Sb(PO4)2; Li-O-P-Sb
OSTI Identifier:
1291347
DOI:
10.17188/1291347

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Sb(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291347.
Persson, Kristin, & Project, Materials. Materials Data on Li3Sb(PO4)2 by Materials Project. United States. doi:10.17188/1291347.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Sb(PO4)2 by Materials Project". United States. doi:10.17188/1291347. https://www.osti.gov/servlets/purl/1291347. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291347,
title = {Materials Data on Li3Sb(PO4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Sb(PO4)2 crystallizes in the trigonal P3 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 1.95–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Li–O bond lengths are 2.30 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. In the fourth 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 1.95–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.55 Å) Li–O bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.35 Å) Sb–O bond lengths. 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 SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.},
doi = {10.17188/1291347},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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