Materials Data on Ag2H2C2N6O13 by Materials Project

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

DOI:https://doi.org/10.17188/1707453· OSTI ID:1707453

(C)2Ag2N6H2O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight methane molecules and one Ag2N6H2O13 framework. In the Ag2N6H2O13 framework, 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 2.60–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second 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 third N+2.33+ site, N+2.33+ is bonded in a distorted 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. In the fourth 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 fifth 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 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 (1.26 Å) N–O bond length. There are two 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. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 two Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two 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 distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. 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 one Ag1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms.

• 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: 1707453
• Report Number(s): mp-1196868
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-C-H-N-O
Ag2H2C2N6O13
crystal structure