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Title: Materials Data on La5Sb4(O4F)3 by Materials Project

Abstract

La5Sb4(O4F)3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. There are one shorter (2.43 Å) and one longer (2.80 Å) La–F bond lengths. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to eight O2- and one F1- atom. There are four shorter (2.58 Å) and four longer (2.69 Å) La–O bond lengths. The La–F bond length is 2.57 Å. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.98 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.71 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.82 Å. In the third O2- site, O2- is bondedmore » in a 3-coordinate geometry to two equivalent La3+ and one Sb3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five La3+ and eight O2- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms.« less

Publication Date:
Other Number(s):
mp-559298
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; La5Sb4(O4F)3; F-La-O-Sb
OSTI Identifier:
1270769
DOI:
10.17188/1270769

Citation Formats

The Materials Project. Materials Data on La5Sb4(O4F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270769.
The Materials Project. Materials Data on La5Sb4(O4F)3 by Materials Project. United States. doi:10.17188/1270769.
The Materials Project. 2020. "Materials Data on La5Sb4(O4F)3 by Materials Project". United States. doi:10.17188/1270769. https://www.osti.gov/servlets/purl/1270769. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270769,
title = {Materials Data on La5Sb4(O4F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La5Sb4(O4F)3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. There are one shorter (2.43 Å) and one longer (2.80 Å) La–F bond lengths. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to eight O2- and one F1- atom. There are four shorter (2.58 Å) and four longer (2.69 Å) La–O bond lengths. The La–F bond length is 2.57 Å. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.98 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.71 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.82 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Sb3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five La3+ and eight O2- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms.},
doi = {10.17188/1270769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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