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Title: Materials Data on La(SiP3)2 by Materials Project

Abstract

LaSi2P6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen lanthanum molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.31 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.29 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the third P1+more » site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the fifth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the sixth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the seventh P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a bent 120 degrees geometry to two Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29186
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; La(SiP3)2; La-P-Si
OSTI Identifier:
1203473
DOI:
https://doi.org/10.17188/1203473

Citation Formats

The Materials Project. Materials Data on La(SiP3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203473.
The Materials Project. Materials Data on La(SiP3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203473
The Materials Project. 2020. "Materials Data on La(SiP3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203473. https://www.osti.gov/servlets/purl/1203473. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1203473,
title = {Materials Data on La(SiP3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaSi2P6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen lanthanum molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.20–2.29 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.31 Å. In the third Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.23–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.24–2.29 Å. There are twelve inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the fifth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the sixth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the seventh P1+ site, P1+ is bonded in an L-shaped geometry to two equivalent Si4- atoms. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a bent 120 degrees geometry to two Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms.},
doi = {10.17188/1203473},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}