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Title: Materials Data on UB6H36(C2N)3 by Materials Project

Abstract

UB6H36(C2N)3 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UB6H36(C2N)3 ribbons oriented in the (0, 1, 0) direction. U3+ is bonded in a 12-coordinate geometry to fourteen H1+ atoms. There are a spread of U–H bond distances ranging from 2.35–2.59 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and two longer (1.24 Å) B–H bond length. In the second B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the third B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra.more » The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the fourth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.59 Å. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fifth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.57 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the sixth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.58 Å. There is one shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. There are thirty-six 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 U3+ and one B1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the twenty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to one U3+ and one B1- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a distorted single-bond geometry to one U3+ and one B1- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.« less

Publication Date:
Other Number(s):
mp-1196538
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; UB6H36(C2N)3; B-C-H-N-U
OSTI Identifier:
1662343
DOI:
https://doi.org/10.17188/1662343

Citation Formats

The Materials Project. Materials Data on UB6H36(C2N)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662343.
The Materials Project. Materials Data on UB6H36(C2N)3 by Materials Project. United States. doi:https://doi.org/10.17188/1662343
The Materials Project. 2019. "Materials Data on UB6H36(C2N)3 by Materials Project". United States. doi:https://doi.org/10.17188/1662343. https://www.osti.gov/servlets/purl/1662343. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662343,
title = {Materials Data on UB6H36(C2N)3 by Materials Project},
author = {The Materials Project},
abstractNote = {UB6H36(C2N)3 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UB6H36(C2N)3 ribbons oriented in the (0, 1, 0) direction. U3+ is bonded in a 12-coordinate geometry to fourteen H1+ atoms. There are a spread of U–H bond distances ranging from 2.35–2.59 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and two longer (1.24 Å) B–H bond length. In the second B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the third B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.58 Å. There is one shorter (1.21 Å) and two longer (1.25 Å) B–H bond length. In the fourth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.59 Å. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the fifth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.57 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 Å. In the sixth B1- site, B1- is bonded to one N3- and three H1+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two CH3N tetrahedra. The B–N bond length is 1.58 Å. There is one shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two BH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. In the third N3- site, N3- is bonded in a tetrahedral geometry to two B1- and two C4- atoms. There are thirty-six 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 U3+ and one B1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- 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 U3+ and one B1- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the twenty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to one U3+ and one B1- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirtieth H1+ site, H1+ is bonded in a distorted single-bond geometry to one U3+ and one B1- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one U3+ and one B1- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one B1- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.},
doi = {10.17188/1662343},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}