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DOE OSTI2020

Materials Data on Ca2Sb by Materials Project

Ca2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing CaSb5 square pyramids. There are one shorter (3.18 Å) and four longer (3.45 Å) Ca–Sb bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ca–Sb bond lengths are 3.30 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Sb2 by Materials Project

Ca3Sb2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ca3Sb framework. In the Ca3Sb framework, Ca2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ca–Sb bond lengths are 2.89 Å. Sb3- is bonded to six equivalent Ca2+ atoms to form corner-sharing SbCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗