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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3SnN by Materials Project

SnNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Ca3Sn framework. In the Ca3Sn framework, Ca is bonded in a linear geometry to two equivalent Sn atoms. Both Ca–Sn bond lengths are 2.95 Å. Sn is bonded to six equivalent Ca atoms to form corner-sharing SnCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnN)2 by Materials Project

Ca(SnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(SnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.34 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Sn–N bond lengths are 2.14 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Sn2+ atoms to form corner-sharing NCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2SnN2 by Materials Project

Ca2SnN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.62 Å. Sn2+ is bonded in a water-like geometry to two N3- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Sn–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the second N3- site, N3- is bonded to five Ca2+ and one Sn2+ atom to form a mixture of corner and edge-sharing NCa5Sn octahedra. The corner-sharing octahedra tilt angles range from 2–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSnN2 by Materials Project

CaSnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.36–2.43 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent CaN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra.

36 MATERIALS SCIENCE↗