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Title: Materials Data on CrAgSe2 by Materials Project

Abstract

AgCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form distorted edge-sharing CrSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.62 Å) Cr–Se bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.87 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and three equivalent Ag1+ atoms to form distorted edge-sharing SeCr3Ag3 octahedra.

Publication Date:
Other Number(s):
mp-570708
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; CrAgSe2; Ag-Cr-Se
OSTI Identifier:
1275871
DOI:
10.17188/1275871

Citation Formats

The Materials Project. Materials Data on CrAgSe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275871.
The Materials Project. Materials Data on CrAgSe2 by Materials Project. United States. doi:10.17188/1275871.
The Materials Project. 2020. "Materials Data on CrAgSe2 by Materials Project". United States. doi:10.17188/1275871. https://www.osti.gov/servlets/purl/1275871. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1275871,
title = {Materials Data on CrAgSe2 by Materials Project},
author = {The Materials Project},
abstractNote = {AgCrSe2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form distorted edge-sharing CrSe6 pentagonal pyramids. There are three shorter (2.53 Å) and three longer (2.62 Å) Cr–Se bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are one shorter (2.57 Å) and three longer (2.87 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and three equivalent Ag1+ atoms to form distorted edge-sharing SeCr3Ag3 octahedra.},
doi = {10.17188/1275871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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