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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaMoN3 by Materials Project

CaMoN3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.77 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.94–2.15 Å. In the second Mo6+ site, Mo6+ is bonded to five N+2.67- atoms to form a mixture of corner and edge-sharing MoN5 trigonal bipyramids. There are three shorter (1.94 Å) and two longer (2.15 Å) Mo–N bond lengths. There are five inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, edges with four equivalent NCa2Mo2 tetrahedra, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 tetrahedra that share corners with four equivalent NCa2Mo2 tetrahedra, corners with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids. In the third N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to four Ca2+ and one N+2.67- atom. The N–N bond length is 1.23 Å. In the fourth N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with two equivalent NCa2Mo2 tetrahedra, corners with four equivalent NCa2Mo3 trigonal bipyramids, and edges with two equivalent NCa2Mo3 trigonal bipyramids. In the fifth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMoN3 by Materials Project

CaMoN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N+2.67- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.66 Å. Mo6+ is bonded to five N+2.67- atoms to form distorted MoN5 trigonal bipyramids that share a cornercorner with one NCa2MoN tetrahedra, corners with two equivalent MoN5 trigonal bipyramids, and edges with two equivalent MoN5 trigonal bipyramids. There are a spread of Mo–N bond distances ranging from 1.79–2.09 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent Mo6+ atoms to form distorted NCaMo3 tetrahedra that share corners with seven NCaMo3 tetrahedra, corners with four equivalent NCa3Mo trigonal pyramids, edges with two equivalent NCaMo3 tetrahedra, and an edgeedge with one NCa3Mo trigonal pyramid. In the second N+2.67- site, N+2.67- is bonded to three equivalent Ca2+ and one Mo6+ atom to form distorted NCa3Mo trigonal pyramids that share corners with nine NCaMo3 tetrahedra, corners with two equivalent NCa3Mo trigonal pyramids, edges with two NCaMo3 tetrahedra, and edges with two equivalent NCa3Mo trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+, one Mo6+, and one N+2.67- atom to form NCa2MoN tetrahedra that share corners with seven NCaMo3 tetrahedra, a cornercorner with one MoN5 trigonal bipyramid, corners with five equivalent NCa3Mo trigonal pyramids, and an edgeedge with one NCa3Mo trigonal pyramid. The N–N bond length is 1.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMoN3 by Materials Project

CaMoN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six N+2.67- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, and edges with four equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–N bond distances ranging from 2.35–2.56 Å. Mo6+ is bonded to five N+2.67- atoms to form MoN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–N bond distances ranging from 1.94–2.24 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one N+2.67- atom. The N–N bond length is 1.19 Å. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three equivalent Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, corners with two equivalent NCa2Mo2 trigonal pyramids, edges with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo2 trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent NCa2Mo3 trigonal bipyramids, corners with four equivalent NCa2Mo2 trigonal pyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3MoN3 by Materials Project

Ca3MoN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to five equivalent N3- atoms. There are a spread of Ca–N bond distances ranging from 2.50–3.07 Å. Mo3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Mo–N bond lengths are 1.88 Å. N3- is bonded in a 5-coordinate geometry to five equivalent Ca2+ and one Mo3+ atom.

36 MATERIALS SCIENCE↗