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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Br2N3Cl by Materials Project

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing BaBrN3Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.84 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.44 Å. Both Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded to three N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Br2N3Cl by Materials Project

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of distorted corner and edge-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.41 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.82 Å. All Ba–Br bond lengths are 3.45 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form NBa6 octahedra that share corners with three equivalent ClBa6 octahedra, edges with three equivalent ClBa6 octahedra, and edges with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the second N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Br2N3Cl by Materials Project

Ba6N3Br2Cl is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, two equivalent Br1-, and one Cl1- atom to form a mixture of distorted edge and corner-sharing BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and one longer (2.85 Å) Ba–N bond lengths. Both Ba–Br bond lengths are 3.45 Å. The Ba–Cl bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Br bond lengths are 3.46 Å. In the third Ba2+ site, Ba2+ is bonded to three N3-, one Br1-, and two equivalent Cl1- atoms to form distorted BaBrN3Cl2 octahedra that share corners with six BaBr3N3 octahedra and edges with twelve BaBr2N3Cl octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.83 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–Br bond length is 3.45 Å. Both Ba–Cl bond lengths are 3.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗