Materials Data on SbH2(NF2)3 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285105· OSTI ID:1285105

SbH2(NF2)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sb5+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.59 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. There is one shorter (1.27 Å) and one longer (1.37 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two N+0.33- and two equivalent F1- atoms. The N–N bond length is 1.43 Å. Both N–F bond lengths are 2.43 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted rectangular see-saw-like geometry to two N+0.33- and two equivalent F1- atoms. Both N–F bond lengths are 2.91 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.40 Å) H–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+, one N+0.33-, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Sb5+ and one N+0.33- atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Sb5+ and two equivalent H1+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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: 1285105
• Report Number(s): mp-697087
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-N-Sb
SbH2(NF2)3
crystal structure