Results for “Ca5Sb3” | Engineering Papers

DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–Sb bond lengths are 3.31 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.11–3.71 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗