Materials Data on Ca5As3 by Materials Project
Ca5As3 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 As atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–As bond lengths are 3.14 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent As atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.59 Å. As is bonded in a 9-coordinate geometry to nine Ca atoms.
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