Results for “CrIn3” | Engineering Papers

DOE OSTI2020

Materials Data on CrIn3 by Materials Project

CrIn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded to twelve equivalent In atoms to form CrIn12 cuboctahedra that share corners with six equivalent CrIn12 cuboctahedra, corners with twelve equivalent InCr4In8 cuboctahedra, edges with eighteen equivalent InCr4In8 cuboctahedra, faces with eight equivalent CrIn12 cuboctahedra, and faces with twelve equivalent InCr4In8 cuboctahedra. There are six shorter (3.11 Å) and six longer (3.20 Å) Cr–In bond lengths. In is bonded to four equivalent Cr and eight equivalent In atoms to form InCr4In8 cuboctahedra that share corners with four equivalent CrIn12 cuboctahedra, corners with fourteen equivalent InCr4In8 cuboctahedra, edges with six equivalent CrIn12 cuboctahedra, edges with twelve equivalent InCr4In8 cuboctahedra, faces with four equivalent CrIn12 cuboctahedra, and faces with sixteen equivalent InCr4In8 cuboctahedra. There are a spread of In–In bond distances ranging from 3.05–3.24 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrIn3 by Materials Project

CrIn3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent In atoms to form distorted CrIn6 cuboctahedra that share corners with six equivalent InIn12 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, and edges with six equivalent InIn12 cuboctahedra. All Cr–In bond lengths are 2.80 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Cr and three equivalent In atoms. All In–In bond lengths are 3.49 Å. In the second In site, In is bonded to twelve In atoms to form distorted InIn12 cuboctahedra that share corners with six equivalent CrIn6 cuboctahedra, corners with six equivalent InIn12 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, edges with six equivalent InIn12 cuboctahedra, and faces with six equivalent InIn12 cuboctahedra. All In–In bond lengths are 3.11 Å. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Cr and three equivalent In atoms. All In–Cr bond lengths are 2.80 Å. All In–In bond lengths are 3.49 Å. In the fourth In site, In is bonded to sixteen In atoms to form distorted InIn16 cuboctahedra that share corners with six equivalent CrIn6 cuboctahedra, corners with six equivalent InIn16 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, edges with ten equivalent InIn16 cuboctahedra, and faces with sixteen equivalent InIn16 cuboctahedra. There are a spread of In–In bond distances ranging from 3.11–6.22 Å.

36 MATERIALS SCIENCE↗