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

Title: Materials Data on Si3P3Ir by Materials Project

Abstract

IrSi3P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ir5+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ir5+, two Si4-, and one P+2.33+ atom to form distorted corner-sharing SiSi2PIr tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. The Si–P bond length is 2.30 Å. In the second Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.26 Å) and one longer (2.28 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a single-bond geometry to one Si4- atom. In the thirdmore » P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219249
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; Si3P3Ir; Ir-P-Si
OSTI Identifier:
1751527
DOI:
https://doi.org/10.17188/1751527

Citation Formats

The Materials Project. Materials Data on Si3P3Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751527.
The Materials Project. Materials Data on Si3P3Ir by Materials Project. United States. doi:https://doi.org/10.17188/1751527
The Materials Project. 2020. "Materials Data on Si3P3Ir by Materials Project". United States. doi:https://doi.org/10.17188/1751527. https://www.osti.gov/servlets/purl/1751527. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751527,
title = {Materials Data on Si3P3Ir by Materials Project},
author = {The Materials Project},
abstractNote = {IrSi3P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ir5+ is bonded in a T-shaped geometry to three Si4- atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Ir5+, two Si4-, and one P+2.33+ atom to form distorted corner-sharing SiSi2PIr tetrahedra. There are one shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. The Si–P bond length is 2.30 Å. In the second Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.29 Å) and one longer (2.32 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Ir5+, one Si4-, and two P+2.33+ atoms to form distorted corner-sharing SiSiP2Ir tetrahedra. There are one shorter (2.26 Å) and one longer (2.28 Å) Si–P bond lengths. There are three inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms. In the second P+2.33+ site, P+2.33+ is bonded in a single-bond geometry to one Si4- atom. In the third P+2.33+ site, P+2.33+ is bonded in a water-like geometry to two Si4- atoms.},
doi = {10.17188/1751527},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}