Materials Data on GaH15N4(OF3)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287226· OSTI ID:1287226

GaH7(N2F3)2(H2)2(H2O)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules; eight water molecules; and two GaH7(N2F3)2 ribbons oriented in the (1, 1, 0) direction. In each GaH7(N2F3)2 ribbon, Ga3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.47 Å) and two longer (2.70 Å) Ga–F bond lengths. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a distorted single-bond geometry to one N2- atom. The N–N bond length is 1.17 Å. In the second N2- site, N2- is bonded in a distorted trigonal planar geometry to one N2- and two H1+ atoms. There is one shorter (1.34 Å) and one longer (1.41 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one F1- atom. The H–F bond length is 0.96 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.08 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.43 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent N2- atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in an L-shaped geometry to two H1+ 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: 1287226
• Report Number(s): mp-720727
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Ga-H-N-O
GaH15N4(OF3)2
crystal structure