Materials Data on CaInBr3 by Materials Project
CaInBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CaInBr3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.92 Å) and four longer (2.93 Å) Ca–Br bond lengths. In1+ is bonded in an L-shaped geometry to two equivalent Br1- atoms. Both In–Br bond lengths are 3.22 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent In1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ca2+ atoms.
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