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Title: Materials Data on Ba2ZnAg2(SeO)2 by Materials Project

Abstract

Ba2Ag2Zn(SeO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.44 Å. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. Ag1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.77–2.80 Å. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and four equivalent O2- atoms. Both Zn–Se bond lengths are 3.27 Å. There are two shorter (1.88 Å) and two longer (2.49 Å) Zn–O bond lengths. Se2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Ag1+, and one Zn2+ atom. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622268
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; Ba2ZnAg2(SeO)2; Ag-Ba-O-Se-Zn
OSTI Identifier:
1278118
DOI:
10.17188/1278118

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2ZnAg2(SeO)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278118.
Persson, Kristin, & Project, Materials. Materials Data on Ba2ZnAg2(SeO)2 by Materials Project. United States. doi:10.17188/1278118.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2ZnAg2(SeO)2 by Materials Project". United States. doi:10.17188/1278118. https://www.osti.gov/servlets/purl/1278118. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278118,
title = {Materials Data on Ba2ZnAg2(SeO)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ba2Ag2Zn(SeO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.44 Å. There are a spread of Ba–O bond distances ranging from 2.81–2.84 Å. Ag1+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.77–2.80 Å. Zn2+ is bonded in a distorted square co-planar geometry to two equivalent Se2- and four equivalent O2- atoms. Both Zn–Se bond lengths are 3.27 Å. There are two shorter (1.88 Å) and two longer (2.49 Å) Zn–O bond lengths. Se2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Ag1+, and one Zn2+ atom. O2- is bonded to four equivalent Ba2+ and two equivalent Zn2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Zn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1278118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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