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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2HN by Materials Project

Ca2NH is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent H1- atoms to form a mixture of edge and corner-sharing CaH3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.41 Å. All Ca–H bond lengths are 2.66 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent HCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°. H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent HCa6 octahedra. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHN by Materials Project

CaNH crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to five equivalent N3- and five equivalent H1+ atoms. There are one shorter (2.30 Å) and four longer (2.57 Å) Ca–N bond lengths. There are one shorter (2.36 Å) and four longer (2.55 Å) Ca–H bond lengths. N3- is bonded in a distorted single-bond geometry to five equivalent Ca2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to five equivalent Ca2+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(H2N)2 by Materials Project

Ca(NH2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four calcium;azanide molecules. Ca2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16HN8 by Materials Project

Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the ninth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.44 Å. In the twelfth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ca–N bond lengths. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fifth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. H is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗