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Title: Materials Data on FeAg3H6(C3N4)2 by Materials Project

Abstract

Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bondedmore » in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690706
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; FeAg3H6(C3N4)2; Ag-C-Fe-H-N
OSTI Identifier:
1284564
DOI:
10.17188/1284564

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeAg3H6(C3N4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284564.
Persson, Kristin, & Project, Materials. Materials Data on FeAg3H6(C3N4)2 by Materials Project. United States. doi:10.17188/1284564.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeAg3H6(C3N4)2 by Materials Project". United States. doi:10.17188/1284564. https://www.osti.gov/servlets/purl/1284564. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284564,
title = {Materials Data on FeAg3H6(C3N4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe(Ag(CN)3)2Ag(NH3)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four iron molecules, four Ag(CN)3 clusters, and four Ag(NH3)2 clusters. In each Ag(CN)3 cluster, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four N3- atoms to form edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.15–2.50 Å. In the second Ag1+ site, Ag1+ is bonded to four N3- atoms to form distorted edge-sharing AgN4 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.17–2.54 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Ag1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C2+ atom. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C2+ atom. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to one Ag1+ and one C2+ atom. In each Ag(NH3)2 cluster, Ag1+ is bonded in a distorted linear geometry to two N3- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) Ag–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1284564},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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