Title: Materials Data on AgC3N3O2 by Materials Project

Abstract

AgC3N3O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two AgC3N3O2 sheets oriented in the (0, 1, 1) direction. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three N3- and three O2- atoms. There are a spread of Ag–N bond distances ranging from 2.26–2.30 Å. There are a spread of Ag–O bond distances ranging from 2.78–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Ag–N bond distances ranging from 2.21–3.06 Å. There are a spread of Ag–O bond distances ranging from 2.45–3.09 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to two N3- and two O2- atoms. There are one shorter (2.22 Å) and one longer (2.30 Å) Ag–N bond lengths. There are one shorter (2.36 Å) and one longer (2.54 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to two N3- and two O2- atoms. There are one shorter (2.21 Å) and one longer (2.30 Å) Ag–N bond lengths. Theremore » are one shorter (2.36 Å) and one longer (2.54 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. Both Ag–N bond lengths are 2.11 Å. There are a spread of Ag–O bond distances ranging from 2.73–3.06 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Ag–N bond distances ranging from 2.21–3.10 Å. There are a spread of Ag–O bond distances ranging from 2.47–3.09 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three N3- and three O2- atoms. There are two shorter (2.27 Å) and one longer (2.32 Å) Ag–N bond lengths. There are a spread of Ag–O bond distances ranging from 2.80–2.97 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. Both Ag–N bond lengths are 2.11 Å. There are a spread of Ag–O bond distances ranging from 2.73–3.07 Å. There are twenty-four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the sixth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the eighth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the ninth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the tenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the twelfth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the thirteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the seventeenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the eighteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the nineteenth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the twentieth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the twenty-first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the twenty-second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the twenty-third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the twenty-fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are twenty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ag1+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fifth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C4+ atom. In the ninth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C4+ atom. In the tenth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the twelfth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the thirteenth N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) N–O bond length. In the fifteenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C4+ atom. In the sixteenth N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the seventeenth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a 3-coordinate geometry to two Ag1+ and one C4+ atom. In the nineteenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the twentieth N3- site, N3- is bonded in a 2-coordinate geometry to two Ag1+ and one C4+ atom. In the twenty-first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the twenty-second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) N–O bond length. In the twenty-third N3- site, N3- is bonded in a linear geometry to one Ag1+ and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N3- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one N3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N3- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N3- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N3- atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one N3- atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and one N3- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N3- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one N3- atom.« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-1183029

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; AgC3N3O2; Ag-C-N-O

OSTI Identifier:

1732782

DOI:

https://doi.org/10.17188/1732782