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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GaH15N4(OF3)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH12N3(OF2)3 by Materials Project

GaN2H8(OF3)2GaN4H16(O2F3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one GaN2H8(OF3)2 ribbon oriented in the (0, 1, 0) direction and one GaN4H16(O2F3)2 ribbon oriented in the (-1, 1, 0) direction. In the GaN2H8(OF3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Ga–F bond length. N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.07 Å. The N–O bond length is 1.41 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one N1- and one F1- atom. The H–F bond length is 1.55 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.42 Å. O2- is bonded in a distorted water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the GaN4H16(O2F3)2 ribbon, Ga3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.92 Å) and two longer (1.95 Å) Ga–F bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. The N–O bond length is 1.41 Å. In the second N1- site, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N1- and one F1- atom. The H–F bond length is 1.66 Å. In the eighth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH8N2OF5 by Materials Project

GaN2H8OF5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two GaN2H8OF5 sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Ga–O bond length is 2.01 Å. There are a spread of Ga–F bond distances ranging from 1.90–1.96 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. In the second N2- site, N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.08 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.52 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one N2- and one F1- atom. The H–F bond length is 1.51 Å. In the seventh 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 eighth 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 1.68 Å. O2- is bonded in a distorted water-like geometry to one Ga3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ga3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ga3+ and one H1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ga3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Ga3+ and one H1+ atom.

36 MATERIALS SCIENCE↗