Materials Data on InH5NOF4 by Materials Project

Dataset · Fri Jul 17 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280340· OSTI ID:1280340

InNH5OF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. In3+ is bonded to one O2- and six F1- atoms to form edge-sharing InOF6 pentagonal bipyramids. The In–O bond length is 2.18 Å. There are a spread of In–F bond distances ranging from 2.12–2.24 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.57 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.62 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.64 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one In3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one In3+ and two H1+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms.

• 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: 1280340
• Report Number(s): mp-643666
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-In-N-O
InH5NOF4
crystal structure