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Title: Materials Data on Si3PH9 by Materials Project

Abstract

(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine, trisilyl- molecules. there are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the second Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the third Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the third H+0.78+ site, H+0.78+ is bonded inmore » a single-bond geometry to one Si4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom.« less

Publication Date:
Other Number(s):
mp-28842
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si3PH9; H-P-Si
OSTI Identifier:
1202927
DOI:
https://doi.org/10.17188/1202927

Citation Formats

The Materials Project. Materials Data on Si3PH9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202927.
The Materials Project. Materials Data on Si3PH9 by Materials Project. United States. doi:https://doi.org/10.17188/1202927
The Materials Project. 2020. "Materials Data on Si3PH9 by Materials Project". United States. doi:https://doi.org/10.17188/1202927. https://www.osti.gov/servlets/purl/1202927. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202927,
title = {Materials Data on Si3PH9 by Materials Project},
author = {The Materials Project},
abstractNote = {(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine, trisilyl- molecules. there are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the second Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the third Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom.},
doi = {10.17188/1202927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}