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

Title: Materials Data on LiSb(PO3)4 by Materials Project

Abstract

LiSb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.78 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.66 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 a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging frommore » 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-759251
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; LiSb(PO3)4; Li-O-P-Sb
OSTI Identifier:
1291372
DOI:
10.17188/1291372

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiSb(PO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291372.
Persson, Kristin, & Project, Materials. Materials Data on LiSb(PO3)4 by Materials Project. United States. doi:10.17188/1291372.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiSb(PO3)4 by Materials Project". United States. doi:10.17188/1291372. https://www.osti.gov/servlets/purl/1291372. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291372,
title = {Materials Data on LiSb(PO3)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiSb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.78 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.66 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 a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.},
doi = {10.17188/1291372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: