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Title: Materials Data on Ca5Cu19As10 by Materials Project

Abstract

Ca5Cu19As10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 2.99–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.11 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.02–3.10 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.03 Å. There are nineteen inequivalent Cu+1.05+ sites. In the first Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.78 Å. In the secondmore » Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.47 Å. In the third Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the fifth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.48–2.81 Å. In the sixth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.77 Å. In the seventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the eighth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the ninth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.46–2.79 Å. In the tenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are one shorter (2.47 Å) and three longer (2.78 Å) Cu–As bond lengths. In the eleventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.45–2.47 Å. In the twelfth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the thirteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–As bond lengths. In the fifteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the sixteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.79 Å. In the seventeenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the eighteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.49–2.80 Å. In the nineteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the third As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the fifth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the sixth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the eighth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the tenth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-685317
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca5Cu19As10; As-Ca-Cu
OSTI Identifier:
1284149
DOI:
https://doi.org/10.17188/1284149

Citation Formats

The Materials Project. Materials Data on Ca5Cu19As10 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1284149.
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The Materials Project. Materials Data on Ca5Cu19As10 by Materials Project. United States. doi:https://doi.org/10.17188/1284149
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The Materials Project. 2013. "Materials Data on Ca5Cu19As10 by Materials Project". United States. doi:https://doi.org/10.17188/1284149. https://www.osti.gov/servlets/purl/1284149. Pub date:Thu Oct 31 00:00:00 EDT 2013
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@article{osti_1284149,
title = {Materials Data on Ca5Cu19As10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Cu19As10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 2.99–3.05 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.11 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.02–3.10 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As3- atoms to form edge-sharing CaAs6 octahedra. There are a spread of Ca–As bond distances ranging from 3.00–3.03 Å. There are nineteen inequivalent Cu+1.05+ sites. In the first Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.78 Å. In the second Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.47 Å. In the third Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the fifth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.48–2.81 Å. In the sixth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.77 Å. In the seventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the eighth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the ninth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.46–2.79 Å. In the tenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are one shorter (2.47 Å) and three longer (2.78 Å) Cu–As bond lengths. In the eleventh Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are a spread of Cu–As bond distances ranging from 2.45–2.47 Å. In the twelfth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the thirteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.50–2.85 Å. In the fourteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.44 Å) Cu–As bond lengths. In the fifteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. In the sixteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.44–2.79 Å. In the seventeenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–As bond lengths. In the eighteenth Cu+1.05+ site, Cu+1.05+ is bonded in a 1-coordinate geometry to four As3- atoms. There are a spread of Cu–As bond distances ranging from 2.49–2.80 Å. In the nineteenth Cu+1.05+ site, Cu+1.05+ is bonded in a distorted trigonal planar geometry to three As3- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) Cu–As bond lengths. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the second As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the third As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the fourth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the fifth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the sixth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the seventh As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the eighth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms. In the ninth As3- site, As3- is bonded in a 9-coordinate geometry to three Ca2+ and six Cu+1.05+ atoms. In the tenth As3- site, As3- is bonded in a 10-coordinate geometry to three Ca2+ and seven Cu+1.05+ atoms.},
doi = {10.17188/1284149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Oct 31 00:00:00 EDT 2013},
month = {Thu Oct 31 00:00:00 EDT 2013}
}
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DOI: https://doi.org/10.17188/1284149
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