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Title: Materials Data on Li2SbPCO7 by Materials Project

Abstract

Li2CSbPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 1.94–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Sb3+more » atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two 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 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-768207
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; Li2SbPCO7; C-Li-O-P-Sb
OSTI Identifier:
1298262
DOI:
10.17188/1298262

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2SbPCO7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1298262.
Persson, Kristin, & Project, Materials. Materials Data on Li2SbPCO7 by Materials Project. United States. doi:10.17188/1298262.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Li2SbPCO7 by Materials Project". United States. doi:10.17188/1298262. https://www.osti.gov/servlets/purl/1298262. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1298262,
title = {Materials Data on Li2SbPCO7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2CSbPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two 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 1.94–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two 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 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom.},
doi = {10.17188/1298262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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