Materials Data on Ag3H13SeN4O5 by Materials Project

Dataset · Fri May 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1284915· OSTI ID:1284915

Ag(NH3)2Ag2N2H3SeO3(H2O)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight water molecules; four Ag(NH3)2 clusters; and two Ag2N2H3SeO3 ribbons oriented in the (1, 0, 0) direction. In each Ag(NH3)2 cluster, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is one shorter (1.02 Å) and two 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 N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In each Ag2N2H3SeO3 ribbon, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two N1- atoms. There are one shorter (2.11 Å) and one longer (2.13 Å) Ag–N bond lengths. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent N1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Ag–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to three Ag1+ and one Se2- atom to form corner-sharing NAg3Se tetrahedra. The N–Se bond length is 1.79 Å. In the second N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. Se2- is bonded in a tetrahedral geometry to one N1- and three O2- atoms. There is one shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- 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: 1284915
• Report Number(s): mp-695941
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-H-N-O-Se
Ag3H13SeN4O5
crystal structure