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Title: Materials Data on Ba2As6O11 by Materials Project

Abstract

Ba2As6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.77–2.59 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.62 Å. In the third As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) As–O bond length. In themore » fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.84–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As3+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ba2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+, one As3+, and one O2- atom.« less

Publication Date:
Other Number(s):
mp-675757
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; Ba2As6O11; As-Ba-O
OSTI Identifier:
1282830
DOI:
https://doi.org/10.17188/1282830

Citation Formats

The Materials Project. Materials Data on Ba2As6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282830.
The Materials Project. Materials Data on Ba2As6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1282830
The Materials Project. 2020. "Materials Data on Ba2As6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1282830. https://www.osti.gov/servlets/purl/1282830. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1282830,
title = {Materials Data on Ba2As6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2As6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.83 Å. There are six inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.77–2.59 Å. In the second As3+ site, As3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.76–2.62 Å. In the third As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.83 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) As–O bond length. In the fifth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.90 Å. In the sixth As3+ site, As3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.84–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one As3+, and one O2- atom. The O–O bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two As3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two As3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two As3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Ba2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+, one As3+, and one O2- atom.},
doi = {10.17188/1282830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}