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DOE OSTI2020

Materials Data on Ca3CrN3 by Materials Project

Ca3CrN3 crystallizes in the orthorhombic Cmcm 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 distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.61 Å. Cr3+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.77 Å) and one longer (1.82 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 9–48°. In the second N3- site, N3- is bonded to five Ca2+ and one Cr3+ atom to form a mixture of edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CrN3 by Materials Project

Ca2CrN3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three 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 2.48–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.50 Å. In the third 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 2.39–2.52 Å. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.67 Å) and one longer (1.82 Å) Cr–N bond length. In the second Cr5+ site, Cr5+ is bonded in a trigonal planar geometry to three N3- atoms. All Cr–N bond lengths are 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and one Cr5+ atom. In the second N3- site, N3- is bonded in a square co-planar geometry to three Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form distorted corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°. In the fourth N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CrN3)2 by Materials Project

Ca3(CrN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–3.16 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.67–1.73 Å. In the second Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.64 Å) and two longer (1.73 Å) Cr–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one Cr6+ atom to form distorted corner-sharing NCa4Cr square pyramids. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cr6+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CrN)2 by Materials Project

Ca(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CrN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.31 Å. Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.81 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Cr2+ atoms to form distorted corner-sharing NCa2Cr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CrN3 by Materials Project

Ca2CrN3 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 in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.77 Å. In the second Ca2+ site, Ca2+ is bonded to seven N3- atoms to form distorted CaN7 pentagonal bipyramids that share corners with four equivalent CaN7 pentagonal bipyramids, a cornercorner with one CrN4 tetrahedra, edges with three equivalent CaN7 pentagonal bipyramids, and edges with four equivalent CrN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Cr5+ is bonded to four N3- atoms to form CrN4 tetrahedra that share a cornercorner with one CaN7 pentagonal bipyramid, corners with two equivalent CrN4 tetrahedra, and edges with four equivalent CaN7 pentagonal bipyramids. There are a spread of Cr–N bond distances ranging from 1.74–1.78 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Cr5+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Cr5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one Cr5+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(CrN2)2 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↗
DOE OSTI2020

Materials Data on Ca3Cr3N5 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↗
DOE OSTI2020

Materials Data on Ca7CrN6 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↗
DOE OSTI2020

Materials Data on Ca4CrN4 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↗