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

Title: Materials Data on CuSi4P3 by Materials Project

Abstract

CuSi4P3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuSi4P3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 1-coordinate geometry to one Si4- atom. The Cu–Si bond length is 2.38 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Si4- and one P5+ atom to form distorted corner-sharing SiSi3P tetrahedra. All Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.28 Å. In the second Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.29 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.34 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Cu1+ and three equivalent Si4- atoms to form SiCuSi3 tetrahedra that share corners with three equivalent PSi4 tetrahedra and corners with six equivalent SiCuSi3 tetrahedra. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Si4- atomsmore » to form PSi4 tetrahedra that share corners with three equivalent SiCuSi3 tetrahedra and corners with nine PSi4 tetrahedra. In the second P5+ site, P5+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225800
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; CuSi4P3; Cu-P-Si
OSTI Identifier:
1749124
DOI:
https://doi.org/10.17188/1749124

Citation Formats

The Materials Project. Materials Data on CuSi4P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749124.
The Materials Project. Materials Data on CuSi4P3 by Materials Project. United States. doi:https://doi.org/10.17188/1749124
The Materials Project. 2020. "Materials Data on CuSi4P3 by Materials Project". United States. doi:https://doi.org/10.17188/1749124. https://www.osti.gov/servlets/purl/1749124. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749124,
title = {Materials Data on CuSi4P3 by Materials Project},
author = {The Materials Project},
abstractNote = {CuSi4P3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuSi4P3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 1-coordinate geometry to one Si4- atom. The Cu–Si bond length is 2.38 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Si4- and one P5+ atom to form distorted corner-sharing SiSi3P tetrahedra. All Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.28 Å. In the second Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.29 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.34 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Cu1+ and three equivalent Si4- atoms to form SiCuSi3 tetrahedra that share corners with three equivalent PSi4 tetrahedra and corners with six equivalent SiCuSi3 tetrahedra. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Si4- atoms to form PSi4 tetrahedra that share corners with three equivalent SiCuSi3 tetrahedra and corners with nine PSi4 tetrahedra. In the second P5+ site, P5+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom.},
doi = {10.17188/1749124},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}