Ca2Ir12P7 crystallizes in the trigonal P-3 space group. Ca(1) is bonded to three equivalent Ir(1), nine equivalent Ir(2), and six equivalent P(2) atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent P(1)Ir6 octahedra, edges with six equivalent Ca(1)P6Ir12 cuboctahedra, and faces with two equivalent Ca(1)P6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to one Ca(1), three equivalent Ir(2), one P(1), and three equivalent P(2) atoms. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ca(1), two equivalent Ir(2), three equivalent Ir(1), and four equivalent P(2) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Ir(1) atoms to form distorted PIr6 octahedra that share corners with six equivalent Ca(1)P6Ir12 cuboctahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ir(1), and four equivalent Ir(2) atoms.
Ca2Ir12P7 crystallizes in the trigonal P-3 space group. Ca(1) is bonded to three equivalent Ir(1), nine equivalent Ir(2), and six equivalent P(2) atoms to form distorted CaP6Ir12 cuboctahedra that share corners with three equivalent P(1)Ir6 octahedra, edges with six equivalent Ca(1)P6Ir12 cuboctahedra, and faces with two equivalent Ca(1)P6Ir12 cuboctahedra. The corner-sharing octahedral tilt angles are 27°. All Ca(1)-Ir(1) bond lengths are 3.39 Å. There are six shorter (3.08 Å) and three longer (3.41 Å) Ca(1)-Ir(2) bond lengths. There are three shorter (3.00 Å) and three longer (3.01 Å) Ca(1)-P(2) bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 4-coordinate geometry to one Ca(1), three equivalent Ir(2), one P(1), and three equivalent P(2) atoms. There are a spread of Ir(1)-Ir(2) bond distances ranging from 2.81-2.91 Å. The Ir(1)-P(1) bond length is 2.40 Å. There are a spread of Ir(1)-P(2) bond distances ranging from 2.32-2.58 Å. In the second Ir site, Ir(2) is bonded in a 12-coordinate geometry to three equivalent Ca(1), two equivalent Ir(2), three equivalent Ir(1), and four equivalent P(2) atoms. Both Ir(2)-Ir(2) bond lengths are 2.77 Å. There are a spread of Ir(2)-P(2) bond distances ranging from 2.31-2.62 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to six equivalent Ir(1) atoms to form distorted PIr6 octahedra that share corners with six equivalent Ca(1)P6Ir12 cuboctahedra. In the second P site, P(2) is bonded in a 9-coordinate geometry to two equivalent Ca(1), three equivalent Ir(1), and four equivalent Ir(2) atoms.