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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one ReN2 sheet oriented in the (0, 0, 1) direction. Re6+ is bonded to six N3- atoms to form distorted edge-sharing ReN6 pentagonal pyramids. There are a spread of Re–N bond distances ranging from 2.04–2.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.40 Å. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Ilmenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing ReN6 pentagonal pyramids. All Re–N bond lengths are 2.12 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Ilmenite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing ReN6 pentagonal pyramids. All Re–N bond lengths are 2.12 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Brookite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Re–N bond distances ranging from 1.86–2.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to three equivalent Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Corundum-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with three equivalent NRe3N tetrahedra and edges with six equivalent ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.07–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.38 Å. In the second N3- site, N3- is bonded to three equivalent Re6+ and one N3- atom to form distorted NRe3N tetrahedra that share corners with three equivalent ReN6 octahedra, corners with two equivalent NRe3N tetrahedra, and edges with two equivalent NRe3N tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Re6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Re–N bond lengths are 2.22 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Re6+ and one N3- atom. The N–N bond length is 1.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Corundum-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form edge-sharing ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.09–2.13 Å. N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Ilmenite-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form edge-sharing ReN6 octahedra. There are a spread of Re–N bond distances ranging from 2.10–2.12 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form a mixture of distorted corner and edge-sharing ReN6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Re–N bond distances ranging from 1.98–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Re6+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four equivalent Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Re–N bond distances ranging from 1.96–2.35 Å. In the second Re6+ site, Re6+ is bonded to seven N3- atoms to form distorted ReN7 pentagonal bipyramids that share corners with two equivalent NRe3N tetrahedra and faces with two equivalent ReN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.93–2.16 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Re6+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Re6+ and one N3- atom. The N–N bond length is 1.36 Å. In the fourth N3- site, N3- is bonded to three Re6+ and one N3- atom to form distorted NRe3N tetrahedra that share corners with two equivalent ReN7 pentagonal bipyramids and corners with two equivalent NRe3N tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are four shorter (2.07 Å) and two longer (2.08 Å) Re–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to four equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Re6+ and one N3- atom. The N–N bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ReN2)2 by Materials Project

Ba(ReN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent N3- atoms to form BaN6 octahedra that share corners with twelve equivalent ReN4 tetrahedra. All Ba–N bond lengths are 3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.07 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent BaN6 octahedra and corners with four equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Re–N bond distances ranging from 1.81–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Re5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 is Hausmannite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form ReN6 octahedra that share corners with four equivalent ReN6 octahedra, corners with three equivalent NRe3N tetrahedra, and edges with four equivalent ReN6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Re–N bond distances ranging from 2.07–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Re6+ and one N3- atom. The N–N bond length is 1.40 Å. In the second N3- site, N3- is bonded to three equivalent Re6+ and one N3- atom to form NRe3N tetrahedra that share corners with three equivalent ReN6 octahedra and corners with six equivalent NRe3N tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Re6+ is bonded to six equivalent N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Re–N bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three equivalent Re6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2 by Materials Project

ReN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re6+ is bonded to seven N3- atoms to form distorted ReN7 pentagonal bipyramids that share corners with four equivalent ReN7 pentagonal bipyramids, corners with three equivalent NRe3N tetrahedra, and edges with seven equivalent ReN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 2.07–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Re6+ atoms to form a mixture of edge and corner-sharing NRe4 tetrahedra. In the second N3- site, N3- is bonded to three equivalent Re6+ and one N3- atom to form distorted NRe3N tetrahedra that share corners with three equivalent ReN7 pentagonal bipyramids, corners with twelve NRe4 tetrahedra, and edges with three NRe4 tetrahedra. The N–N bond length is 1.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2(OF4)2 by Materials Project

ReF8(NO)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four ReF8 clusters. In each ReF8 cluster, Re4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Re–F bond distances ranging from 1.93–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReN2(OF2)4 by Materials Project

ReF8(NO2)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and eight ReF8 clusters. In each ReF8 cluster, Re6+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Re–F bond distances ranging from 1.95–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Re6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Re6+ atom.

36 MATERIALS SCIENCE↗