Materials Data on AgH3CN3O4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286389· OSTI ID:1286389

AgCN3H3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to two N+0.33- and five O2- atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Ag–N bond lengths. There are a spread of Ag–O bond distances ranging from 2.36–2.89 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to one N+0.33- and three O2- atoms. The Ag–N bond length is 2.06 Å. There are one shorter (2.21 Å) and two longer (2.50 Å) Ag–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Ag2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one C4+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag2+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one N+0.33- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one N+0.33- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one C4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1286389
• Report Number(s): mp-707364
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-H-N-O
AgH3CN3O4
crystal structure