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Title: Materials Data on GaSi2As(H3C)8 by Materials Project

Abstract

GaSi2As(CH3)8 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaSi2As(CH3)8 cluster. Ga3+ is bonded to two C4- and two equivalent As3- atoms to form distorted GaAs2C2 tetrahedra that share corners with four SiAsC3 tetrahedra and an edgeedge with one GaAs2C2 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Ga–C bond length. There are one shorter (2.57 Å) and one longer (2.58 Å) Ga–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. There are eightmore » inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded to two equivalent Ga3+ and two Si4+ atoms to form AsGa2Si2 tetrahedra that share corners with ten CSiH3 tetrahedra and an edgeedge with one AsGa2Si2 tetrahedra. There are twenty-four 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.« less

Publication Date:
Other Number(s):
mp-568873
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; GaSi2As(H3C)8; As-C-Ga-H-Si
OSTI Identifier:
1274786
DOI:
10.17188/1274786

Citation Formats

The Materials Project. Materials Data on GaSi2As(H3C)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274786.
The Materials Project. Materials Data on GaSi2As(H3C)8 by Materials Project. United States. doi:10.17188/1274786.
The Materials Project. 2020. "Materials Data on GaSi2As(H3C)8 by Materials Project". United States. doi:10.17188/1274786. https://www.osti.gov/servlets/purl/1274786. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1274786,
title = {Materials Data on GaSi2As(H3C)8 by Materials Project},
author = {The Materials Project},
abstractNote = {GaSi2As(CH3)8 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one GaSi2As(CH3)8 cluster. Ga3+ is bonded to two C4- and two equivalent As3- atoms to form distorted GaAs2C2 tetrahedra that share corners with four SiAsC3 tetrahedra and an edgeedge with one GaAs2C2 tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Ga–C bond length. There are one shorter (2.57 Å) and one longer (2.58 Å) Ga–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form SiAsC3 tetrahedra that share a cornercorner with one SiAsC3 tetrahedra and corners with two equivalent GaAs2C2 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.39 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Ga3+ and three H1+ atoms to form distorted CGaH3 tetrahedra that share a cornercorner with one CGaH3 tetrahedra and corners with two equivalent AsGa2Si2 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two 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 CSiH3 tetrahedra that share a cornercorner with one AsGa2Si2 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded to two equivalent Ga3+ and two Si4+ atoms to form AsGa2Si2 tetrahedra that share corners with ten CSiH3 tetrahedra and an edgeedge with one AsGa2Si2 tetrahedra. There are twenty-four 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.},
doi = {10.17188/1274786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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