Ca2CuIn3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one In(1), one In(3), and two equivalent In(2) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(3) atoms. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), two equivalent Cu(1), one In(1), and one In(3) atom. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(1) atoms.
Ca2CuIn3 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 12-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. There are two shorter (3.48 Å) and one longer (3.49 Å) Ca(1)-Cu(1) bond length. There are two shorter (3.25 Å) and one longer (3.43 Å) Ca(1)-In(1) bond length. There is one shorter (3.28 Å) and two longer (3.40 Å) Ca(1)-In(2) bond lengths. All Ca(1)-In(3) bond lengths are 3.50 Å. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. There is one shorter (3.30 Å) and two longer (3.34 Å) Ca(2)-Cu(1) bond lengths. There are two shorter (3.35 Å) and one longer (3.77 Å) Ca(2)-In(1) bond length. There is one shorter (3.38 Å) and two longer (3.50 Å) Ca(2)-In(2) bond lengths. There are two shorter (3.27 Å) and one longer (3.46 Å) Ca(2)-In(3) bond length. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one In(1), one In(3), and two equivalent In(2) atoms. The Cu(1)-In(1) bond length is 2.72 Å. The Cu(1)-In(3) bond length is 2.93 Å. Both Cu(1)-In(2) bond lengths are 2.69 Å. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(3) atoms. The In(1)-In(2) bond length is 3.12 Å. Both In(1)-In(3) bond lengths are 2.92 Å. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), two equivalent Cu(1), one In(1), and one In(3) atom. The In(2)-In(3) bond length is 3.00 Å. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Ca(1), three equivalent Ca(2), one Cu(1), one In(2), and two equivalent In(1) atoms.