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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca6FeN5 by Materials Project

Ca6FeN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge, face, and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.73 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six equivalent Ca2+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2FeN2 by Materials Project

Ca2FeN2 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 2.45–2.72 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 2.34–2.54 Å. Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.81–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Fe2+ atom to form a mixture of corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 5–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 5–37°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeN)2 by Materials Project

Ca(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(FeN)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 2.46 Å. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3FeN3 by Materials Project

Ca3FeN3 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 corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.48–2.63 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.76 Å. N3- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing NCa5Fe octahedra. The corner-sharing octahedra tilt angles range from 15–48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Fe3N5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗