IrSi3P3 crystallizes in the triclinic P1 space group. Ir(1) is bonded to one Si(1), one Si(2), one Si(3), one P(1), one P(2), and one P(3) atom to form IrSi3P3 octahedra that share corners with three equivalent Si(1)Si2PIr tetrahedra, corners with three equivalent Si(2)SiP2Ir tetrahedra, corners with three equivalent Si(3)SiP2Ir tetrahedra, corners with three equivalent P(1)Si2PIr tetrahedra, corners with three equivalent P(3)Si2PIr tetrahedra, and corners with three equivalent P(2)SiP2Ir tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted SiSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent P(1)Si2PIr tetrahedra, and corners with four equivalent P(3)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. In the second Si site, Si(2) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted SiSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(3)SiP2Ir tetrahedra, and corners with four equivalent P(2)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. In the third Si site, Si(3) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted SiSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(2)SiP2Ir tetrahedra, and corners with four equivalent P(2)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 53-72°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted PSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent Si(1)Si2PIr tetrahedra, and corners with four equivalent P(3)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. In the second P site, P(2) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted PSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(2)SiP2Ir tetrahedra, and corners with four equivalent Si(3)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. In the third P site, P(3) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted PSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent Si(1)Si2PIr tetrahedra, and corners with four equivalent P(1)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 53-70°.
IrSi3P3 crystallizes in the triclinic P1 space group. Ir(1) is bonded to one Si(1), one Si(2), one Si(3), one P(1), one P(2), and one P(3) atom to form IrSi3P3 octahedra that share corners with three equivalent Si(1)Si2PIr tetrahedra, corners with three equivalent Si(2)SiP2Ir tetrahedra, corners with three equivalent Si(3)SiP2Ir tetrahedra, corners with three equivalent P(1)Si2PIr tetrahedra, corners with three equivalent P(3)Si2PIr tetrahedra, and corners with three equivalent P(2)SiP2Ir tetrahedra. The Ir(1)-Si(1) bond length is 2.45 Å. The Ir(1)-Si(2) bond length is 2.43 Å. The Ir(1)-Si(3) bond length is 2.37 Å. The Ir(1)-P(1) bond length is 2.38 Å. The Ir(1)-P(2) bond length is 2.38 Å. The Ir(1)-P(3) bond length is 2.43 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted SiSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent P(1)Si2PIr tetrahedra, and corners with four equivalent P(3)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. The Si(1)-Si(2) bond length is 2.34 Å. The Si(1)-Si(3) bond length is 2.33 Å. The Si(1)-P(2) bond length is 2.28 Å. In the second Si site, Si(2) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted SiSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(3)SiP2Ir tetrahedra, and corners with four equivalent P(2)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. The Si(2)-P(1) bond length is 2.31 Å. The Si(2)-P(3) bond length is 2.28 Å. In the third Si site, Si(3) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted SiSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(2)SiP2Ir tetrahedra, and corners with four equivalent P(2)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 53-72°. The Si(3)-P(1) bond length is 2.26 Å. The Si(3)-P(3) bond length is 2.25 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted PSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent Si(1)Si2PIr tetrahedra, and corners with four equivalent P(3)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 52-71°. The P(1)-P(2) bond length is 2.22 Å. In the second P site, P(2) is bonded to one Ir(1), one Si(1), one P(1), and one P(3) atom to form distorted PSiP2Ir tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(1)Si2PIr tetrahedra,  a cornercorner with one P(1)Si2PIr tetrahedra,  a cornercorner with one P(3)Si2PIr tetrahedra, corners with four equivalent Si(2)SiP2Ir tetrahedra, and corners with four equivalent Si(3)SiP2Ir tetrahedra. The corner-sharing octahedral tilt angles range from 53-69°. The P(2)-P(3) bond length is 2.21 Å. In the third P site, P(3) is bonded to one Ir(1), one Si(2), one Si(3), and one P(2) atom to form distorted PSi2PIr tetrahedra that share corners with three equivalent Ir(1)Si3P3 octahedra,  a cornercorner with one Si(2)SiP2Ir tetrahedra,  a cornercorner with one Si(3)SiP2Ir tetrahedra,  a cornercorner with one P(2)SiP2Ir tetrahedra, corners with four equivalent Si(1)Si2PIr tetrahedra, and corners with four equivalent P(1)Si2PIr tetrahedra. The corner-sharing octahedral tilt angles range from 53-70°.