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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr4N3 by Materials Project

Sr4N3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Sr4N3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. All Sr–N bond lengths are 2.49 Å. In the fourth Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sr–N bond lengths. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4N3 by Materials Project

Sr4N3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four N+2.67- atoms. There are a spread of Sr–N bond distances ranging from 2.53–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form distorted SrN4 trigonal pyramids that share corners with two equivalent SrN5 square pyramids, corners with six SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one SrN4 trigonal pyramid. There are a spread of Sr–N bond distances ranging from 2.38–2.71 Å. In the third Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with two equivalent SrN5 square pyramids, corners with six SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one SrN4 trigonal pyramid. There are a spread of Sr–N bond distances ranging from 2.56–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 square pyramids that share corners with four SrN4 trigonal pyramids, edges with two equivalent SrN5 square pyramids, and edges with four SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.53–2.85 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form distorted edge-sharing NSr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4N3 by Materials Project

Sr4N3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded to four N+2.67- atoms to form SrN4 trigonal pyramids that share corners with seven SrN5 trigonal bipyramids, corners with three SrN4 trigonal pyramids, edges with three SrN5 trigonal bipyramids, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.54–2.67 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N+2.67- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN5 trigonal bipyramids, corners with seven SrN4 trigonal pyramids, edges with five SrN5 trigonal bipyramids, and edges with three SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge, face, and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°.

36 MATERIALS SCIENCE↗