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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5(CoN2)2 by Materials Project

Ca5(CoN2)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–2.63 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.80 Å. N3- is bonded to five Ca2+ and one Co1+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–23°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CoN2 by Materials Project

Ca2CoN2 crystallizes in the monoclinic C2/m 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 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–2.50 Å. Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.82–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Co2+ atom to form a mixture of corner and edge-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 4–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoN)2 by Materials Project

Ca(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CoN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.43 Å. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3CoN3 by Materials Project

Ca3CoN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.44–2.63 Å. Co3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Co–N bond lengths are 1.77 Å. N3- is bonded to five equivalent Ca2+ and one Co3+ atom to form a mixture of distorted edge and corner-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 12–49°.

36 MATERIALS SCIENCE↗