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Title: Materials Data on Ba3Sb4O by Materials Project

Abstract

Ba3Sb4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.61–4.04 Å. The Ba–O bond length is 2.49 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to six Sb1- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–4.19 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.66–3.85 Å. The Ba–O bond length is 2.52 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. Themore » Sb–Sb bond length is 2.88 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 3.00 Å. In the fourth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. O2- is bonded to four Ba2+ atoms to form edge-sharing OBa4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555414
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; Ba3Sb4O; Ba-O-Sb
OSTI Identifier:
1268791
DOI:
10.17188/1268791

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba3Sb4O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268791.
Persson, Kristin, & Project, Materials. Materials Data on Ba3Sb4O by Materials Project. United States. doi:10.17188/1268791.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba3Sb4O by Materials Project". United States. doi:10.17188/1268791. https://www.osti.gov/servlets/purl/1268791. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268791,
title = {Materials Data on Ba3Sb4O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba3Sb4O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.61–4.04 Å. The Ba–O bond length is 2.49 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to six Sb1- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–4.19 Å. There are one shorter (2.53 Å) and one longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to eight Sb1- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.66–3.85 Å. The Ba–O bond length is 2.52 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 2.88 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. The Sb–Sb bond length is 3.00 Å. In the fourth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two Sb1- atoms. O2- is bonded to four Ba2+ atoms to form edge-sharing OBa4 tetrahedra.},
doi = {10.17188/1268791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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