Materials Data on AgSb(SeF3)2 by Materials Project

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

DOI:https://doi.org/10.17188/1747801· OSTI ID:1747801

AgSbF6(Se)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four selen molecules and one AgSbF6 framework. In the AgSbF6 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one F1- atom. The Ag–F bond length is 3.23 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.45–2.70 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.92 Å) and four longer (1.93 Å) Sb–F bond length. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ag1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees 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 single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Ag1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth 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: 1747801
• Report Number(s): mp-1202255
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-F-Sb-Se
AgSb(SeF3)2
crystal structure