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Title: Materials Data on SmCuP2 by Materials Project

Abstract

SmCuP2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. Cu1+ is bonded to four P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are eight inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the second P2- site, P2- is bonded in a 8-coordinatemore » geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the third P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the fourth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. In the fifth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the sixth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the seventh P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the eighth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms.« less

Publication Date:
Other Number(s):
mp-8287
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; SmCuP2; Cu-P-Sm
OSTI Identifier:
1308016
DOI:
https://doi.org/10.17188/1308016

Citation Formats

The Materials Project. Materials Data on SmCuP2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308016.
The Materials Project. Materials Data on SmCuP2 by Materials Project. United States. doi:https://doi.org/10.17188/1308016
The Materials Project. 2020. "Materials Data on SmCuP2 by Materials Project". United States. doi:https://doi.org/10.17188/1308016. https://www.osti.gov/servlets/purl/1308016. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308016,
title = {Materials Data on SmCuP2 by Materials Project},
author = {The Materials Project},
abstractNote = {SmCuP2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. Cu1+ is bonded to four P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are eight inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the third P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the fourth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. In the fifth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the sixth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the seventh P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the eighth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms.},
doi = {10.17188/1308016},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}