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Title: Materials Data on BaCuAs2O7 by Materials Project

Abstract

BaCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fourth O2- site,more » O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.« less

Publication Date:
Other Number(s):
mp-6571
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; BaCuAs2O7; As-Ba-Cu-O
OSTI Identifier:
1281353
DOI:
https://doi.org/10.17188/1281353

Citation Formats

The Materials Project. Materials Data on BaCuAs2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281353.
The Materials Project. Materials Data on BaCuAs2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1281353
The Materials Project. 2020. "Materials Data on BaCuAs2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1281353. https://www.osti.gov/servlets/purl/1281353. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1281353,
title = {Materials Data on BaCuAs2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCuAs2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.01 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.67 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.78 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.68–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Cu2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.},
doi = {10.17188/1281353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}