Results for “Ag-Ca-N” | Engineering Papers

DOE OSTI2020

Materials Data on Ca6Ag16N by Materials Project

Ca6Ag16N crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ca is bonded in a single-bond geometry to twelve Ag and one N atom. There are a spread of Ca–Ag bond distances ranging from 3.24–3.56 Å. The Ca–N bond length is 2.53 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.83–3.03 Å. In the second Ag site, Ag is bonded to six equivalent Ca and six equivalent Ag atoms to form AgCa6Ag6 cuboctahedra that share corners with six equivalent AgCa6Ag6 cuboctahedra, faces with six equivalent AgCa6Ag6 cuboctahedra, and faces with two equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share faces with eight equivalent AgCa6Ag6 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca19Ag8N7 by Materials Project

Ca19Ag8N7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to four equivalent Ag and two equivalent N atoms. All Ca–Ag bond lengths are 3.47 Å. Both Ca–N bond lengths are 2.41 Å. In the second Ca site, Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.54 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Ag and two N atoms. All Ca–Ag bond lengths are 3.64 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ca–N bond lengths. Ag is bonded to nine Ca and three equivalent Ag atoms to form AgCa9Ag3 cuboctahedra that share corners with three equivalent AgCa9Ag3 cuboctahedra, corners with six equivalent NCa6 octahedra, edges with three equivalent AgCa9Ag3 cuboctahedra, faces with six equivalent AgCa9Ag3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Ag bond lengths are 3.05 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight equivalent AgCa9Ag3 cuboctahedra, corners with two NCa6 octahedra, edges with four equivalent NCa6 octahedra, and faces with four equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗