U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-8287
- 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; 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}
}