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Title: Materials Data on ZrH27C8N2Cl5O2 by Materials Project

Abstract

ZrC8N2H27O2Cl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ZrC8N2H27O2Cl5 clusters. Zr4+ is bonded to two O2- and four Cl1- atoms to form distorted ZrCl4O2 octahedra that share corners with two CH3O tetrahedra. There are one shorter (1.92 Å) and one longer (2.31 Å) Zr–O bond lengths. There are three shorter (2.52 Å) and one longer (2.54 Å) Zr–Cl bond lengths. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one ZrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 2°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths aremore » 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the eighth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one ZrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one C2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one C2-, and one H1+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-738680
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; ZrH27C8N2Cl5O2; C-Cl-H-N-O-Zr
OSTI Identifier:
1287902
DOI:
10.17188/1287902

Citation Formats

The Materials Project. Materials Data on ZrH27C8N2Cl5O2 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1287902.
The Materials Project. Materials Data on ZrH27C8N2Cl5O2 by Materials Project. United States. doi:10.17188/1287902.
The Materials Project. 2016. "Materials Data on ZrH27C8N2Cl5O2 by Materials Project". United States. doi:10.17188/1287902. https://www.osti.gov/servlets/purl/1287902. Pub date:Tue Aug 09 00:00:00 EDT 2016
@article{osti_1287902,
title = {Materials Data on ZrH27C8N2Cl5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrC8N2H27O2Cl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ZrC8N2H27O2Cl5 clusters. Zr4+ is bonded to two O2- and four Cl1- atoms to form distorted ZrCl4O2 octahedra that share corners with two CH3O tetrahedra. There are one shorter (1.92 Å) and one longer (2.31 Å) Zr–O bond lengths. There are three shorter (2.52 Å) and one longer (2.54 Å) Zr–Cl bond lengths. There are eight inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one ZrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 2°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.40 Å. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fifth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the seventh C2- site, C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the eighth C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one ZrCl4O2 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to three C2- and one H1+ atom. The N–H bond length is 1.06 Å. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one C2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one C2-, and one H1+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three H1+ atoms.},
doi = {10.17188/1287902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2016},
month = {8}
}

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