Materials Data on AgAsS6N4(OF3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1280916· OSTI ID:1280916

AgAsN4S6(OF3)2 crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgAsN4S6(OF3)2 sheet oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 6-coordinate geometry to two equivalent N4+, two equivalent O2-, and two equivalent F1- atoms. Both Ag–N bond lengths are 2.32 Å. Both Ag–O bond lengths are 2.57 Å. Both Ag–F bond lengths are 2.86 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. All As–F bond lengths are 1.78 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.61 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two S2- atoms. There is one shorter (1.62 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one O2- atom. The S–O bond length is 1.48 Å. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N4+ atom. O2- is bonded in a 1-coordinate geometry to one Ag1+ and one S2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one As5+ 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: 1280916
• Report Number(s): mp-649756
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-As-F-N-O-S
AgAsS6N4(OF3)2
crystal structure