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Materials Data on SrSiN2 by Materials Project

SrSiN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sr(Si3N4)2 by Materials Project

Sr(Si3N4)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten N+2.25- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.20 Å. There are two inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four N+2.25- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the second Si+2.67+ site, Si+2.67+ is bonded in a trigonal non-coplanar geometry to three N+2.25- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. There are three inequivalent N+2.25- sites. In the first N+2.25- site, N+2.25- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Si+2.67+ atoms. In the second N+2.25- site, N+2.25- is bonded in a trigonal planar geometry to one Sr2+ and three Si+2.67+ atoms. In the third N+2.25- site, N+2.25- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and three Si+2.67+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on SrSi7N10 by Materials Project

SrSi7N10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.27 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.77 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.77 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.74 Å) Si–N bond length. In the seventh Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Sr2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to one Sr2+ and three Si4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the ninth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sr2Si5N8 by Materials Project

Sr2Si5N8 is Chalcostibite-like structured and crystallizes in the orthorhombic Pmn2_1 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 ten N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.29 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.92 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.68 Å) and three longer (1.78 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.73 Å) Si–N bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Sr2+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Sr5(SiN3)2 by Materials Project

Sr5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.85 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.49–2.63 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.74–1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°. In the third N3- site, N3- is bonded to five Sr2+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing NSr5Si octahedra. The corner-sharing octahedra tilt angles range from 21–76°.

36 MATERIALS SCIENCE↗