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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3GeN by Materials Project

Ca3GeN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Ca–Ge bond lengths are 3.41 Å. Both Ca–N bond lengths are 2.41 Å. Ge is bonded to twelve equivalent Ca atoms to form GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent GeCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GeN4 by Materials Project

Ca4GeN4 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 to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with six CaN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, edges with four CaN5 trigonal bipyramids, and a faceface with one CaN5 square pyramid. There are a spread of Ca–N bond distances ranging from 2.42–2.67 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with three equivalent CaN5 square pyramids, corners with three equivalent GeN4 tetrahedra, corners with seven CaN5 trigonal bipyramids, an edgeedge with one CaN5 square pyramid, an edgeedge with one GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.62 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 GeN4 tetrahedra, corners with nine CaN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, edges with three CaN5 trigonal bipyramids, and a faceface with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.41–2.77 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 GeN4 tetrahedra, corners with five CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, edges with two equivalent GeN4 tetrahedra, and edges with four CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.53 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, corners with seven CaN5 trigonal bipyramids, edges with two equivalent CaN5 square pyramids, and edges with four CaN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.90–1.97 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Ge4+ atom. In the fourth N3- site, N3- is bonded to five Ca2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing NCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 16–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeN2 by Materials Project

CaGeN2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.43 Å. Ge4+ is bonded to four equivalent N3- atoms to form corner-sharing GeN4 tetrahedra. All Ge–N bond lengths are 1.89 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form distorted corner-sharing NCa2Ge2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGeN2 by Materials Project

CaGeN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.33 Å) and four longer (2.62 Å) Ca–N bond lengths. Ge4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.83 Å) and four longer (2.02 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ge4+ atoms to form distorted NGe4 trigonal pyramids that share corners with four equivalent NCa5Ge octahedra, corners with four equivalent NGe4 trigonal pyramids, and edges with four equivalent NGe4 trigonal pyramids. The corner-sharing octahedral tilt angles are 66°. In the second N3- site, N3- is bonded to five equivalent Ca2+ and one Ge4+ atom to form NCa5Ge octahedra that share corners with four equivalent NCa5Ge octahedra, corners with four equivalent NGe4 trigonal pyramids, and edges with eight equivalent NCa5Ge octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗