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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2Si5N8 by Materials Project

Ca2Si5N8 is Chalcostibite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–3.10 Å. There are five 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 1.69–1.77 Å. In the second 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 1.71–1.81 Å. In the third 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 1.68–1.77 Å. 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 1.71–1.79 Å. In the fifth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Si–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ca2+ and three Si4+ atoms to form distorted corner-sharing NCaSi3 trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fifth N3- site, N3- is bonded to two Ca2+ and two Si4+ atoms to form distorted corner-sharing NCa2Si2 trigonal pyramids. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one Ca2+ and three Si4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(SiN3)2 by Materials Project

Ca5(SiN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent SiN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.33–2.48 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.73–1.84 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted face and edge-sharing NCa5Si octahedra. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4SiN4 by Materials Project

Ca4SiN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.59 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, a cornercorner with one SiN4 tetrahedra, corners with three equivalent CaN5 trigonal bipyramids, edges with two equivalent SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.43–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, a cornercorner with one SiN4 tetrahedra, edges with two equivalent CaN5 square pyramids, edges with two equivalent SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.49 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, a cornercorner with one CaN5 trigonal bipyramid, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Si–N bond distances ranging from 1.78–1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 16–65°. In the second N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(SiN3)2 by Materials Project

Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four equivalent CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–N bond distances ranging from 2.39–2.57 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.46–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Si–N bond distances ranging from 1.75–1.84 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–41°. There is two shorter (1.75 Å) and two longer (1.83 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 19–76°.

36 MATERIALS SCIENCE↗