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Title: Materials Data on KLiSi2H30C12N2O by Materials Project

Abstract

KLiSi2C12N2H30O is Tungsten structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four KLiSi2C12N2H30O clusters. K1+ is bonded in a 9-coordinate geometry to two N3- and three H1+ atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.69–2.86 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Li–N bond lengths are 1.99 Å. Both Li–O bond lengths are 2.54 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Li–N bond lengths are 1.99 Å. Both Li–O bond lengths are 2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C+2.67-, one N3-, and one O2- atom to form SiC2NO tetrahedra that share a cornercorner with one SiC2NO tetrahedra and a cornercorner with one CC3N tetrahedra. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.69more » Å. The Si–O bond length is 1.70 Å. In the second Si4+ site, Si4+ is bonded to two C+2.67-, one N3-, and one O2- atom to form SiC2NO tetrahedra that share a cornercorner with one SiC2NO tetrahedra and a cornercorner with one CC3N tetrahedra. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.69 Å. The Si–O bond length is 1.70 Å. There are twelve inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- 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 C+2.67- site, C+2.67- 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+2.67- site, C+2.67- 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+2.67- site, C+2.67- 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+2.67- site, C+2.67- is bonded to three C+2.67- and one N3- atom to form distorted CC3N tetrahedra that share a cornercorner with one SiC2NO tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) C–C bond length. The C–N bond length is 1.47 Å. In the sixth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eighth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the ninth C+2.67- site, C+2.67- is bonded to three C+2.67- and one N3- atom to form distorted CC3N tetrahedra that share a cornercorner with one SiC2NO tetrahedra. All C–C bond lengths are 1.55 Å. The C–N bond length is 1.47 Å. In the tenth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eleventh C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the twelfth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Si4+, and one C+2.67- atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Si4+, and one C+2.67- atom. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1200582
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; KLiSi2H30C12N2O; C-H-K-Li-N-O-Si
OSTI Identifier:
1689052
DOI:
https://doi.org/10.17188/1689052

Citation Formats

The Materials Project. Materials Data on KLiSi2H30C12N2O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689052.
The Materials Project. Materials Data on KLiSi2H30C12N2O by Materials Project. United States. doi:https://doi.org/10.17188/1689052
The Materials Project. 2019. "Materials Data on KLiSi2H30C12N2O by Materials Project". United States. doi:https://doi.org/10.17188/1689052. https://www.osti.gov/servlets/purl/1689052. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689052,
title = {Materials Data on KLiSi2H30C12N2O by Materials Project},
author = {The Materials Project},
abstractNote = {KLiSi2C12N2H30O is Tungsten structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of four KLiSi2C12N2H30O clusters. K1+ is bonded in a 9-coordinate geometry to two N3- and three H1+ atoms. There are one shorter (2.76 Å) and one longer (2.78 Å) K–N bond lengths. There are a spread of K–H bond distances ranging from 2.69–2.86 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Li–N bond lengths are 1.99 Å. Both Li–O bond lengths are 2.54 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Li–N bond lengths are 1.99 Å. Both Li–O bond lengths are 2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C+2.67-, one N3-, and one O2- atom to form SiC2NO tetrahedra that share a cornercorner with one SiC2NO tetrahedra and a cornercorner with one CC3N tetrahedra. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.69 Å. The Si–O bond length is 1.70 Å. In the second Si4+ site, Si4+ is bonded to two C+2.67-, one N3-, and one O2- atom to form SiC2NO tetrahedra that share a cornercorner with one SiC2NO tetrahedra and a cornercorner with one CC3N tetrahedra. There is one shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.69 Å. The Si–O bond length is 1.70 Å. There are twelve inequivalent C+2.67- sites. In the first C+2.67- site, C+2.67- 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 C+2.67- site, C+2.67- 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+2.67- site, C+2.67- 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+2.67- site, C+2.67- 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+2.67- site, C+2.67- is bonded to three C+2.67- and one N3- atom to form distorted CC3N tetrahedra that share a cornercorner with one SiC2NO tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) C–C bond length. The C–N bond length is 1.47 Å. In the sixth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventh C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eighth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the ninth C+2.67- site, C+2.67- is bonded to three C+2.67- and one N3- atom to form distorted CC3N tetrahedra that share a cornercorner with one SiC2NO tetrahedra. All C–C bond lengths are 1.55 Å. The C–N bond length is 1.47 Å. In the tenth C+2.67- site, C+2.67- is bonded in a distorted trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eleventh C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the twelfth C+2.67- site, C+2.67- is bonded in a trigonal non-coplanar geometry to one C+2.67- and three H1+ atoms. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Si4+, and one C+2.67- atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Li1+, one Si4+, and one C+2.67- atom. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C+2.67- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.67- atom. O2- is bonded in a 2-coordinate geometry to two Li1+ and two Si4+ atoms.},
doi = {10.17188/1689052},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}