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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbCl3O by Materials Project

NbOCl3 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 11°. Both Nb–O bond lengths are 1.94 Å. There are two shorter (2.30 Å) and two longer (2.59 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl3O by Materials Project

NbOCl3 crystallizes in the tetragonal P-42_1m space group. The structure is one-dimensional and consists of two NbOCl3 ribbons oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted corner and edge-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (1.80 Å) and one longer (2.21 Å) Nb–O bond lengths. There are two shorter (2.30 Å) and two longer (2.58 Å) Nb–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(Cl2O)2 by Materials Project

Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCl2O by Materials Project

NbOCl2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbOCl2 sheets oriented in the (1, 0, 0) direction. Nb4+ is bonded to two equivalent O2- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 3°. There is one shorter (1.83 Å) and one longer (2.14 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.46–2.55 Å. O2- is bonded in a linear geometry to two equivalent Nb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Nb4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗