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Title: Materials Data on USi6H54C18N3F by Materials Project

Abstract

USi6C18N3H54F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four USi6C18N3H54F clusters. U is bonded to three N and one F atom to form UN3F trigonal pyramids that share corners with six SiC3N tetrahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) U–N bond lengths. The U–F bond length is 2.08 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the second Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. In the third Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra andmore » a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the fourth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. In the fifth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the sixth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. There are eighteen inequivalent C sites. In the first 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 second 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 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 distorted 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 distorted 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 distorted 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 distorted 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. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. There are fifty-four 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. In the fifty-fourth H site, H is bonded in a single-bond geometry to one C atom. F is bonded in a single-bond geometry to one U atom.« less

Publication Date:
Other Number(s):
mp-1195463
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; USi6H54C18N3F; C-F-H-N-Si-U
OSTI Identifier:
1656337
DOI:
https://doi.org/10.17188/1656337

Citation Formats

The Materials Project. Materials Data on USi6H54C18N3F by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1656337.
The Materials Project. Materials Data on USi6H54C18N3F by Materials Project. United States. doi:https://doi.org/10.17188/1656337
The Materials Project. 2019. "Materials Data on USi6H54C18N3F by Materials Project". United States. doi:https://doi.org/10.17188/1656337. https://www.osti.gov/servlets/purl/1656337. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1656337,
title = {Materials Data on USi6H54C18N3F by Materials Project},
author = {The Materials Project},
abstractNote = {USi6C18N3H54F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four USi6C18N3H54F clusters. U is bonded to three N and one F atom to form UN3F trigonal pyramids that share corners with six SiC3N tetrahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) U–N bond lengths. The U–F bond length is 2.08 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the second Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. In the third Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the fourth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. In the fifth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. All Si–C bond lengths are 1.89 Å. The Si–N bond length is 1.75 Å. In the sixth Si site, Si is bonded to three C and one N atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one UN3F trigonal pyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.76 Å. There are eighteen inequivalent C sites. In the first 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 second 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 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 distorted 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 distorted 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 distorted 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 distorted 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. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. There are fifty-four 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. In the fifty-fourth H site, H is bonded in a single-bond geometry to one C atom. F is bonded in a single-bond geometry to one U atom.},
doi = {10.17188/1656337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}