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Title: Materials Data on ZnH16C3N8O7 by Materials Project

Abstract

ZnC3N7H12O6NH2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four water molecules, and four ZnC3N7H12O6 clusters. In each ZnC3N7H12O6 cluster, Zn2+ is bonded in an octahedral geometry to three N2- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.25 Å. There are a spread of Zn–O bond distances ranging from 2.10–2.13 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.40 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are seven inequivalentmore » N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+, one N2-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.63 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738612
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; ZnH16C3N8O7; C-H-N-O-Zn
OSTI Identifier:
1287886
DOI:
10.17188/1287886

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZnH16C3N8O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287886.
Persson, Kristin, & Project, Materials. Materials Data on ZnH16C3N8O7 by Materials Project. United States. doi:10.17188/1287886.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZnH16C3N8O7 by Materials Project". United States. doi:10.17188/1287886. https://www.osti.gov/servlets/purl/1287886. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287886,
title = {Materials Data on ZnH16C3N8O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZnC3N7H12O6NH2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four water molecules, and four ZnC3N7H12O6 clusters. In each ZnC3N7H12O6 cluster, Zn2+ is bonded in an octahedral geometry to three N2- and three O2- atoms. There are a spread of Zn–N bond distances ranging from 2.18–2.25 Å. There are a spread of Zn–O bond distances ranging from 2.10–2.13 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.36 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.40 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. There are seven inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the third N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+, one N2-, and two H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+, one N2-, and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the sixth N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the seventh N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.07 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.63 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1287886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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