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Title: Materials Data on Li2SbP(OF3)2 by Materials Project

Abstract

Li2SbP(OF3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.79–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.07 Å) and one longer (2.57 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.84–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.23 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to two O2- and four F1- atoms to form distorted SbO2F4 octahedra that share corners withmore » two PO2F2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.67 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.98–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.62 Å) and one longer (2.74 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 35°. Both P–O bond lengths are 1.49 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776357
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; Li2SbP(OF3)2; F-Li-O-P-Sb
OSTI Identifier:
1304242
DOI:
10.17188/1304242

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li2SbP(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304242.
Persson, Kristin, & Project, Materials. Materials Data on Li2SbP(OF3)2 by Materials Project. United States. doi:10.17188/1304242.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li2SbP(OF3)2 by Materials Project". United States. doi:10.17188/1304242. https://www.osti.gov/servlets/purl/1304242. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304242,
title = {Materials Data on Li2SbP(OF3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li2SbP(OF3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.79–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.07 Å) and one longer (2.57 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.96 Å. There are a spread of Li–F bond distances ranging from 1.84–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.23 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to two O2- and four F1- atoms to form distorted SbO2F4 octahedra that share corners with two PO2F2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.67 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 1.98–2.52 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.62 Å) and one longer (2.74 Å) Sb–O bond lengths. There are a spread of Sb–F bond distances ranging from 2.01–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 35°. Both P–O bond lengths are 1.49 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) P–F bond length. In the second P5+ site, P5+ is bonded to two O2- and two F1- atoms to form PO2F2 tetrahedra that share a cornercorner with one SbO2F4 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the twelfth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom.},
doi = {10.17188/1304242},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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