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Title: Materials Data on Si6As2H36(C4O)3 by Materials Project

Abstract

Si6As2H36(C4O)3 is gamma plutonium-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen Si6As2H36(C4O)3 clusters. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–Omore » bond length is 1.66 Å. In the fifth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the sixth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the second As3- site, As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. There are thirty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199687
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; Si6As2H36(C4O)3; As-C-H-O-Si
OSTI Identifier:
1652911
DOI:
https://doi.org/10.17188/1652911

Citation Formats

The Materials Project. Materials Data on Si6As2H36(C4O)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652911.
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The Materials Project. Materials Data on Si6As2H36(C4O)3 by Materials Project. United States. doi:https://doi.org/10.17188/1652911
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The Materials Project. 2019. "Materials Data on Si6As2H36(C4O)3 by Materials Project". United States. doi:https://doi.org/10.17188/1652911. https://www.osti.gov/servlets/purl/1652911. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1652911,
title = {Materials Data on Si6As2H36(C4O)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Si6As2H36(C4O)3 is gamma plutonium-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen Si6As2H36(C4O)3 clusters. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the second Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the fourth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the fifth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. In the sixth Si4+ site, Si4+ is bonded to two C4-, one As3-, and one O2- atom to form distorted corner-sharing SiAsC2O tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–As bond length is 2.39 Å. The Si–O bond length is 1.66 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. In the second As3- site, As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. There are thirty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1652911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1652911
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