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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrReN3 by Materials Project

SrReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.30 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.66 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Re–N bond distances ranging from 1.75–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3ReN3 by Materials Project

Sr3ReN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.71–2.91 Å. Re3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Re–N bond lengths are 1.85 Å. N3- is bonded to five equivalent Sr2+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 20–43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2ReN3 by Materials Project

Sr2ReN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.97 Å. In the second Sr2+ site, Sr2+ is bonded to seven N3- atoms to form distorted SrN7 pentagonal bipyramids that share corners with four equivalent SrN7 pentagonal bipyramids, a cornercorner with one ReN4 tetrahedra, edges with three equivalent SrN7 pentagonal bipyramids, and edges with four equivalent ReN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.79 Å. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one SrN7 pentagonal bipyramid, corners with two equivalent ReN4 tetrahedra, and edges with four equivalent SrN7 pentagonal bipyramids. There are a spread of Re–N bond distances ranging from 1.87–2.06 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with four equivalent NSr5Re octahedra and edges with seven NSr4Re2 octahedra. The corner-sharing octahedra tilt angles range from 23–64°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Re5+ atoms to form distorted NSr4Re2 octahedra that share corners with six equivalent NSr5Re octahedra, edges with three equivalent NSr4Re2 octahedra, and faces with two equivalent NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 36–60°. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Re5+ atom. In the fourth N3- site, N3- is bonded to five Sr2+ and one Re5+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Re octahedra. The corner-sharing octahedra tilt angles range from 18–64°.

36 MATERIALS SCIENCE↗