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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrCuN by Materials Project

SrCuN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.63–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SrN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.66–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second N3- site, N3- is bonded to four Sr2+ and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 8–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Cu3N5 by Materials Project

Sr6Cu3N5 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four equivalent N3- atoms to form distorted SrN4 tetrahedra that share corners with four equivalent SrN5 trigonal bipyramids and edges with two equivalent SrN4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.71 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.51–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.94 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.85 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Cu–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to five Sr2+ and two equivalent Cu1+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 54–67°. In the third N3- site, N3- is bonded to five Sr2+ and one Cu1+ atom to form a mixture of edge and corner-sharing NSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 5–62°.

36 MATERIALS SCIENCE↗