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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2VN3 by Materials Project

Ca2VN3 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 pentagonal pyramids that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with three equivalent VN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.43–2.60 Å. In the second 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 2.45–2.82 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of V–N bond distances ranging from 1.76–1.88 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2VN3 by Materials Project

Ca2VN3 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 four N3- atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent CaN4 trigonal pyramids and edges with three CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 square pyramids, and edges with four equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.54 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN4 trigonal pyramids. There are four shorter (2.51 Å) and one longer (2.60 Å) Ca–N bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.77 Å) and two longer (1.78 Å) V–N bond length. In the second V5+ site, V5+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.72 Å) and one longer (1.92 Å) V–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one V5+ atom. In the third N3- site, N3- is bonded to five Ca2+ and one V5+ atom to form distorted corner-sharing NCa5V octahedra. The corner-sharing octahedral tilt angles are 18°. In the fourth N3- site, N3- is bonded in a square co-planar geometry to three Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗