Materials Data on Sb7(O2F3)3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291481· OSTI ID:1291481

SbF3(SbOF)6 crystallizes in the orthorhombic Aem2 space group. The structure is one-dimensional and consists of two SbF3 ribbons oriented in the (1, 0, 0) direction and eight SbOF ribbons oriented in the (1, 0, 0) and (0, 0, 1) directions. In each SbF3 ribbon, Sb3+ is bonded in a 6-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.59 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, Sb3+ is bonded in a 3-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.01 Å) and one longer (2.02 Å) Sb–O bond lengths. The Sb–F bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In four of the SbOF ribbons, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. There are one shorter (2.03 Å) and one longer (2.44 Å) Sb–O bond lengths. There are one shorter (1.97 Å) and one longer (2.08 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are two 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 distorted single-bond geometry to 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: 1291481
• Report Number(s): mp-759728
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Sb
Sb7(O2F3)3
crystal structure