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

Title: Materials Data on Co(SiP)3 by Materials Project

Abstract

CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There aremore » a spread of Si–P bond distances ranging from 2.27–2.34 Å. In the fifth Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. In the sixth Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three P3+ atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fifth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the sixth P3+ site, P3+ is bonded in an L-shaped geometry to two Si4- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29187
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; Co(SiP)3; Co-P-Si
OSTI Identifier:
1203474
DOI:
https://doi.org/10.17188/1203474

Citation Formats

The Materials Project. Materials Data on Co(SiP)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203474.
The Materials Project. Materials Data on Co(SiP)3 by Materials Project. United States. doi:https://doi.org/10.17188/1203474
The Materials Project. 2020. "Materials Data on Co(SiP)3 by Materials Project". United States. doi:https://doi.org/10.17188/1203474. https://www.osti.gov/servlets/purl/1203474. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1203474,
title = {Materials Data on Co(SiP)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.31–2.36 Å. In the second Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a 4-coordinate geometry to two equivalent Co3+ and two P3+ atoms. There are one shorter (2.29 Å) and one longer (2.40 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.34 Å. In the fifth Si4- site, Si4- is bonded to four P3+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.29 Å. In the sixth Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Co3+ and three P3+ atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are six inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the second P3+ site, P3+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fourth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the fifth P3+ site, P3+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the sixth P3+ site, P3+ is bonded in an L-shaped geometry to two Si4- atoms.},
doi = {10.17188/1203474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}