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Title: Materials Data on AgH2CN3O7 by Materials Project

Abstract

CAgN3H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight methane molecules and two AgN3H2O7 ribbons oriented in the (1, 0, 0) direction. In each AgN3H2O7 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–3.11 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.98 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in amore » bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ag1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1215124
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; AgH2CN3O7; Ag-C-H-N-O
OSTI Identifier:
1707957
DOI:
https://doi.org/10.17188/1707957

Citation Formats

The Materials Project. Materials Data on AgH2CN3O7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707957.
The Materials Project. Materials Data on AgH2CN3O7 by Materials Project. United States. doi:https://doi.org/10.17188/1707957
The Materials Project. 2019. "Materials Data on AgH2CN3O7 by Materials Project". United States. doi:https://doi.org/10.17188/1707957. https://www.osti.gov/servlets/purl/1707957. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707957,
title = {Materials Data on AgH2CN3O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CAgN3H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight methane molecules and two AgN3H2O7 ribbons oriented in the (1, 0, 0) direction. In each AgN3H2O7 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.53–3.11 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.98 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two Ag1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom.},
doi = {10.17188/1707957},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}