Materials Data on SbC2N(OF3)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269917· OSTI ID:1269917

C2SbN(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2SbN(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N3-, one O2-, and one F1- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.25 Å. The C–F bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.16 Å. Sb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.16 Å. There is three shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ 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: 1269917
• Report Number(s): mp-557600
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-N-O-Sb
SbC2N(OF3)2
crystal structure