Materials Data on Ca3AsI3 by Materials Project
Ca3AsI3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded to two equivalent As3- and four equivalent I1- atoms to form a mixture of edge and corner-sharing CaAs2I4 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. Both Ca–As bond lengths are 2.95 Å. There are two shorter (3.19 Å) and two longer (3.33 Å) Ca–I bond lengths. As3- is bonded to six equivalent Ca2+ atoms to form edge-sharing AsCa6 octahedra. I1- is bonded in a rectangular see-saw-like geometry to four equivalent Ca2+ atoms.
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