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Title: Materials Data on Si2Sn2H41C16O3 by Materials Project

Abstract

Sn2Si2C16H41O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sn2Si2C16H41O3 clusters. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to two C+2.94- and three O2- atoms to form distorted SnC2O3 trigonal bipyramids that share corners with two SiC4 tetrahedra and an edgeedge with one SnC2O3 trigonal bipyramid. Both Sn–C bond lengths are 2.18 Å. There are two shorter (2.11 Å) and one longer (2.22 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two C+2.94- and three O2- atoms. There are one shorter (2.24 Å) and one longer (2.70 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+2.94- atoms to form SiC4 tetrahedra that share a cornercorner with one SnC2O3 trigonal bipyramid. There is one shorter (1.87 Å) and three longer (1.89 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C+2.94- atoms to form SiC4 tetrahedra that share a cornercorner with one SnC2O3 trigonal bipyramid. There are a spreadmore » of Si–C bond distances ranging from 1.88–1.90 Å. There are sixteen inequivalent C+2.94- sites. In the first C+2.94- site, C+2.94- is bonded to one Sn2+, one Si4+, and two H1+ atoms to form distorted corner-sharing CSiSnH2 tetrahedra. Both C–H bond lengths are 1.10 Å. In the second C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- is bonded in a 4-coordinate geometry to one Sn2+, one Si4+, and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- is bonded to one Sn2+ and three C+2.94- atoms to form corner-sharing CSnC3 tetrahedra. All C–C bond lengths are 1.53 Å. In the tenth C+2.94- site, C+2.94- is bonded to one Sn2+ and three C+2.94- atoms to form distorted corner-sharing CSnC3 tetrahedra. All C–C bond lengths are 1.50 Å. In the eleventh C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the twelfth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the thirteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are forty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205138
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; Si2Sn2H41C16O3; C-H-O-Si-Sn
OSTI Identifier:
1684372
DOI:
https://doi.org/10.17188/1684372

Citation Formats

The Materials Project. Materials Data on Si2Sn2H41C16O3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1684372.
The Materials Project. Materials Data on Si2Sn2H41C16O3 by Materials Project. United States. doi:https://doi.org/10.17188/1684372
The Materials Project. 2019. "Materials Data on Si2Sn2H41C16O3 by Materials Project". United States. doi:https://doi.org/10.17188/1684372. https://www.osti.gov/servlets/purl/1684372. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1684372,
title = {Materials Data on Si2Sn2H41C16O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sn2Si2C16H41O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sn2Si2C16H41O3 clusters. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to two C+2.94- and three O2- atoms to form distorted SnC2O3 trigonal bipyramids that share corners with two SiC4 tetrahedra and an edgeedge with one SnC2O3 trigonal bipyramid. Both Sn–C bond lengths are 2.18 Å. There are two shorter (2.11 Å) and one longer (2.22 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to two C+2.94- and three O2- atoms. There are one shorter (2.24 Å) and one longer (2.70 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+2.94- atoms to form SiC4 tetrahedra that share a cornercorner with one SnC2O3 trigonal bipyramid. There is one shorter (1.87 Å) and three longer (1.89 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C+2.94- atoms to form SiC4 tetrahedra that share a cornercorner with one SnC2O3 trigonal bipyramid. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. There are sixteen inequivalent C+2.94- sites. In the first C+2.94- site, C+2.94- is bonded to one Sn2+, one Si4+, and two H1+ atoms to form distorted corner-sharing CSiSnH2 tetrahedra. Both C–H bond lengths are 1.10 Å. In the second C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- is bonded in a 4-coordinate geometry to one Sn2+, one Si4+, and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the sixth C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- 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 C+2.94- site, C+2.94- is bonded to one Sn2+ and three C+2.94- atoms to form corner-sharing CSnC3 tetrahedra. All C–C bond lengths are 1.53 Å. In the tenth C+2.94- site, C+2.94- is bonded to one Sn2+ and three C+2.94- atoms to form distorted corner-sharing CSnC3 tetrahedra. All C–C bond lengths are 1.50 Å. In the eleventh C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the twelfth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the thirteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixteenth C+2.94- site, C+2.94- is bonded in a distorted trigonal non-coplanar geometry to one C+2.94- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are forty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the thirty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. In the fortieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.94- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sn2+ and one H1+ atom.},
doi = {10.17188/1684372},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}