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Title: Materials Data on Li3Fe2SbO6 by Materials Project

Abstract

Li3Fe2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (2.03 Å) and four longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 3–19°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (1.97 Å) and four longer (2.08 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Fe3+, and one Sb3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing OLi3FeSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778012
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; Li3Fe2SbO6; Fe-Li-O-Sb
OSTI Identifier:
1305398
DOI:
10.17188/1305398

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Fe2SbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305398.
Persson, Kristin, & Project, Materials. Materials Data on Li3Fe2SbO6 by Materials Project. United States. doi:10.17188/1305398.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Fe2SbO6 by Materials Project". United States. doi:10.17188/1305398. https://www.osti.gov/servlets/purl/1305398. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305398,
title = {Materials Data on Li3Fe2SbO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Fe2SbO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (2.03 Å) and four longer (2.37 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with five equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Fe–O bond distances ranging from 2.11–2.31 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are two shorter (1.97 Å) and four longer (2.08 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Fe3+, and one Sb3+ atom to form a mixture of corner and edge-sharing OLi3Fe2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Fe3+ atoms to form a mixture of corner and edge-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing OLi3FeSb2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.},
doi = {10.17188/1305398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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