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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiH12(NF2)4 by Materials Project

TiF6(N2H6F)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four TiF6 clusters and two N2H6F sheets oriented in the (0, 0, 1) direction. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.88 Å) and four longer (1.90 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In each N2H6F sheet, 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 one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.66 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one F1- atom. The H–F bond length is 1.55 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- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth 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. F1- is bonded in a 4-coordinate geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8N2F5 by Materials Project

TiF5(NH4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonium molecules and two TiF5 ribbons oriented in the (0, 1, 0) direction. In each TiF5 ribbon, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–F bond distances ranging from 1.91–2.08 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH12N3F7 by Materials Project

(NH4)3TiF7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrofluoric acid molecule, two hydrogen molecules, one monofluoroamine molecule, and one TiNH3F5 cluster. In the TiNH3F5 cluster, Ti4+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Ti–N bond length is 1.69 Å. There are a spread of Ti–F bond distances ranging from 1.85–1.96 Å. N3- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.55 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.47 Å) H–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Ti4+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 is Calaverite structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH10N3F5 by Materials Project

TiNH2F5(NH4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules and four TiNH2F5 clusters. In each TiNH2F5 cluster, Ti4+ is bonded in a distorted octahedral geometry to one N3-, one H1+, and four F1- atoms. The Ti–N bond length is 2.01 Å. The Ti–H bond length is 1.79 Å. There are a spread of Ti–F bond distances ranging from 1.82–2.11 Å. N3- is bonded in a single-bond geometry to one Ti4+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.04 Å) and one longer (1.32 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ti4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted L-shaped geometry to one Ti4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 is hexagonal omega structure structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and two TiF6 clusters. In each TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six F1- atoms. All Ti–F bond lengths are 1.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH8(NF3)2 by Materials Project

(NH4)2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one TiF6 cluster. In the TiF6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. F1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗