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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca3(AlN2)2 by Materials Project

Ca3(AlN2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.97 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.39–3.13 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 2.34–3.06 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–1.95 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.98 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form a mixture of distorted edge and corner-sharing NCa4Al2 octahedra. The corner-sharing octahedra tilt angles range from 13–72°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlN2)2 by Materials Project

Ca3(AlN2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–3.02 Å. In the second 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 2.32–2.65 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.43–2.52 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three AlN4 tetrahedra and edges with three AlN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.39–2.62 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent CaN5 square pyramids, corners with four AlN4 tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four AlN4 tetrahedra, an edgeedge with one CaN5 square pyramid, and an edgeedge with one AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. In the third Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with four AlN4 tetrahedra and an edgeedge with one CaN5 square pyramid. There are a spread of Al–N bond distances ranging from 1.89–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share a cornercorner with one CaN5 square pyramid, corners with four AlN4 tetrahedra, and an edgeedge with one CaN5 square pyramid. There are a spread of Al–N bond distances ranging from 1.86–1.95 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form distorted NCa4Al2 octahedra that share corners with four NCa4Al2 octahedra and edges with two NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 9–68°. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms. In the third N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of corner and edge-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 11–52°. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two Al3+ atoms. In the fifth N3- site, N3- is bonded to five Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 9–65°. In the sixth N3- site, N3- is bonded to four Ca2+ and two Al3+ atoms to form distorted NCa4Al2 octahedra that share corners with six NCa4Al2 octahedra and edges with two NCa5Al octahedra. The corner-sharing octahedra tilt angles range from 11–68°. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and two Al3+ atoms. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to three Ca2+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlN2)2 by Materials Project

Ca3(AlN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent AlN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ca–N bond distances ranging from 2.45–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent AlN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent AlN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent AlN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Al–N bond distances ranging from 1.90–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗