Search Navigation Menu
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scientific Data

Title: Materials Data on CeAgAs2 by Materials Project

Abstract

CeAgAs2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.00–3.03 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.09 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eightmore » As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.08 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–As bond lengths are 2.79 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. All Ag–As bond lengths are 2.79 Å. There are twelve inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.69–3.08 Å. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.68–3.09 Å. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the seventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) As–As bond lengths. In the eighth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.97 Å) As–As bond lengths. In the ninth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the tenth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the eleventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the twelfth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.« less

Publication Date:
Other Number(s):
mp-1182693
DOE Contract Number:  
AC02-05CH11231
Research Org.:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Collaborations:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE; Ag-As-Ce; CeAgAs2; crystal structure
OSTI Identifier:
1686973
DOI:
https://doi.org/10.17188/1686973

Citation Formats

Materials Data on CeAgAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686973.
Copy to clipboard
Materials Data on CeAgAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1686973
Copy to clipboard
2020. "Materials Data on CeAgAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1686973. https://www.osti.gov/servlets/purl/1686973. Pub date:Sun May 03 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1686973,
title = {Materials Data on CeAgAs2 by Materials Project},
abstractNote = {CeAgAs2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.00–3.03 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.09 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.03–3.08 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.02–3.08 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight As2- atoms. There are a spread of Ce–As bond distances ranging from 3.01–3.04 Å. There are seven inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–2.91 Å. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. All Ag–As bond lengths are 2.79 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are a spread of Ag–As bond distances ranging from 2.78–2.81 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. There are one shorter (2.87 Å) and one longer (2.89 Å) Ag–Ag bond lengths. There are two shorter (2.78 Å) and two longer (2.80 Å) Ag–As bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. Both Ag–Ag bond lengths are 2.91 Å. There are two shorter (2.79 Å) and two longer (2.80 Å) Ag–As bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+ and four As2- atoms. All Ag–As bond lengths are 2.79 Å. There are twelve inequivalent As2- sites. In the first As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the second As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the third As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the fourth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.69–3.08 Å. In the fifth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are a spread of As–As bond distances ranging from 2.68–3.09 Å. In the sixth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the seventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) As–As bond lengths. In the eighth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four As2- atoms. There are one shorter (2.84 Å) and one longer (2.97 Å) As–As bond lengths. In the ninth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the tenth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the eleventh As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms. In the twelfth As2- site, As2- is bonded in a 8-coordinate geometry to four Ce3+ and four Ag1+ atoms.},
doi = {10.17188/1686973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1686973
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: