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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2NCl by Materials Project

Ca2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing CaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.45 Å. All Ca–Cl bond lengths are 2.97 Å. N3- is bonded to six equivalent Ca2+ atoms to form NCa6 octahedra that share corners with six equivalent ClCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded to six equivalent Ca2+ atoms to form distorted ClCa6 octahedra that share corners with six equivalent NCa6 octahedra, edges with six equivalent NCa6 octahedra, and edges with six equivalent ClCa6 octahedra. The corner-sharing octahedral tilt angles are 14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NCl)2 by Materials Project

CaCl2N2 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of eight ammonia molecules and two CaCl2 sheets oriented in the (0, 1, 0) direction. In each CaCl2 sheet, Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.69 Å) and two longer (2.72 Å) Ca–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNCl3 by Materials Project

CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗