Materials Data on AgSbS(OF3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1753855· OSTI ID:1753855

AgSbS(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.64 Å) and one longer (2.67 Å) Ag–O bond lengths. There are a spread of Ag–F bond distances ranging from 2.55–2.85 Å. Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.92 Å) and three longer (1.93 Å) Sb–F bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ag1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ag1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ 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: 1753855
• Report Number(s): mp-1199019
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-F-O-S-Sb
AgSbS(OF3)2
crystal structure