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Title: Materials Data on GaSi6BiH54C18(NCl)4 by Materials Project

Abstract

Si6BiH54(C9N2)2GaCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one GaCl4 cluster and one Si6BiH54(C9N2)2 cluster. In the GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the Si6BiH54(C9N2)2 cluster, there are six inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å)more » Si–C bond length. The Si–N bond length is 1.81 Å. In the third Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.79 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. All Si–C bond lengths are 1.87 Å. The Si–N bond length is 1.80 Å. In the fifth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.81 Å. In the sixth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. There are eighteen inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. Bi is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Bi–N bond lengths. There are four inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Si, one Bi, and one N atom. The N–N bond length is 1.45 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to two Si and one N atom. In the third N site, N is bonded in a distorted trigonal planar geometry to one Si, one Bi, and one N atom. The N–N bond length is 1.44 Å. In the fourth N site, N is bonded in a distorted trigonal planar geometry to two Si and one N atom. There are fifty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one C atom. In the forty-second H site, H is bonded in a single-bond geometry to one C atom. In the forty-third H site, H is bonded in a single-bond geometry to one C atom. In the forty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the forty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the forty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the forty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the forty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the forty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fiftieth H site, H is bonded in a single-bond geometry to one C atom. In the fifty-first H site, H is bonded in a single-bond geometry to one C atom. In the fifty-second H site, H is bonded in a single-bond geometry to one C atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198245
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; GaSi6BiH54C18(NCl)4; Bi-C-Cl-Ga-H-N-Si
OSTI Identifier:
1714763
DOI:
https://doi.org/10.17188/1714763

Citation Formats

The Materials Project. Materials Data on GaSi6BiH54C18(NCl)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1714763.
The Materials Project. Materials Data on GaSi6BiH54C18(NCl)4 by Materials Project. United States. doi:https://doi.org/10.17188/1714763
The Materials Project. 2019. "Materials Data on GaSi6BiH54C18(NCl)4 by Materials Project". United States. doi:https://doi.org/10.17188/1714763. https://www.osti.gov/servlets/purl/1714763. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1714763,
title = {Materials Data on GaSi6BiH54C18(NCl)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Si6BiH54(C9N2)2GaCl4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one GaCl4 cluster and one Si6BiH54(C9N2)2 cluster. In the GaCl4 cluster, Ga is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Ga–Cl bond distances ranging from 2.20–2.22 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Ga atom. In the Si6BiH54(C9N2)2 cluster, there are six inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.81 Å. In the third Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.79 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to three C and one N atom. All Si–C bond lengths are 1.87 Å. The Si–N bond length is 1.80 Å. In the fifth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.81 Å. In the sixth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.80 Å. There are eighteen inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the twelfth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the thirteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventeenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighteenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. Bi is bonded in a bent 120 degrees geometry to two N atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Bi–N bond lengths. There are four inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Si, one Bi, and one N atom. The N–N bond length is 1.45 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to two Si and one N atom. In the third N site, N is bonded in a distorted trigonal planar geometry to one Si, one Bi, and one N atom. The N–N bond length is 1.44 Å. In the fourth N site, N is bonded in a distorted trigonal planar geometry to two Si and one N atom. There are fifty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one C atom. In the forty-second H site, H is bonded in a single-bond geometry to one C atom. In the forty-third H site, H is bonded in a single-bond geometry to one C atom. In the forty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the forty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the forty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the forty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the forty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the forty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fiftieth H site, H is bonded in a single-bond geometry to one C atom. In the fifty-first H site, H is bonded in a single-bond geometry to one C atom. In the fifty-second H site, H is bonded in a single-bond geometry to one C atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1714763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}