CoSi3P3 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Si(6), two equivalent Si(3), one P(1), one P(4), and one P(5) atom to form CoSi3P3 octahedra that share corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one Si(5)P4 tetrahedra,  a cornercorner with one P(4)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, and corners with four equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the second Co site, Co(2) is bonded to one Si(1), one Si(2), one Si(4), one P(3), and two equivalent P(6) atoms to form CoSi3P3 octahedra that share corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one Si(1)CoP3 tetrahedra,  a cornercorner with one P(6)Co2Si2 tetrahedra,  a cornercorner with one P(3)CoSi3 tetrahedra,  a cornercorner with one P(2)Si4 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent Si(5)P4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one Co(2), one P(1), one P(3), and one P(5) atom to form distorted SiCoP3 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra, corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, and corners with three equivalent Si(5)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. In the second Si site, Si(2) is bonded to one Co(2), one P(1), one P(2), and one P(4) atom to form distorted SiCoP3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, and corners with two equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to two equivalent Co(1), one P(1), and one P(2) atom. In the fourth Si site, Si(4) is bonded to one Co(2), one P(4), one P(5), and one P(6) atom to form distorted SiCoP3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(5)P4 tetrahedra, and corners with two equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. In the fifth Si site, Si(5) is bonded to one P(5), one P(6), and two equivalent P(3) atoms to form SiP4 tetrahedra that share  a cornercorner with one Co(1)Si3P3 octahedra, corners with four equivalent Co(2)Si3P3 octahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent Si(5)P4 tetrahedra, and corners with three equivalent Si(1)CoP3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-77°. In the sixth Si site, Si(6) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one P(4), and two equivalent P(2) atoms. There are six inequivalent P sites. In the first P site, P(1) is bonded to one Co(1), one Si(1), one Si(2), and one Si(3) atom to form PCoSi3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with two equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. In the second P site, P(2) is bonded to one Si(2), one Si(3), and two equivalent Si(6) atoms to form PSi4 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra, corners with four equivalent Co(1)Si3P3 octahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(2)Si4 tetrahedra, and corners with three equivalent P(4)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles range from 46-80°. In the third P site, P(3) is bonded to one Co(2), one Si(1), and two equivalent Si(5) atoms to form PCoSi3 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra,  a cornercorner with one Si(1)CoP3 tetrahedra,  a cornercorner with one Si(2)CoP3 tetrahedra,  a cornercorner with one Si(4)CoP3 tetrahedra,  a cornercorner with one P(1)CoSi3 tetrahedra, corners with two equivalent P(3)CoSi3 tetrahedra, corners with three equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth P site, P(4) is bonded to one Co(1), one Si(2), one Si(4), and one Si(6) atom to form PCoSi3 tetrahedra that share  a cornercorner with one Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(6)Co2Si2 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with three equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the fifth P site, P(5) is bonded to one Co(1), one Si(1), one Si(4), and one Si(5) atom to form PCoSi3 tetrahedra that share corners with two equivalent Co(2)Si3P3 octahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, and corners with three equivalent P(3)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the sixth P site, P(6) is bonded to two equivalent Co(2), one Si(4), and one Si(5) atom to form PCo2Si2 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra,  a cornercorner with one P(4)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent P(3)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles are 69°.
CoSi3P3 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Si(6), two equivalent Si(3), one P(1), one P(4), and one P(5) atom to form CoSi3P3 octahedra that share corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one Si(5)P4 tetrahedra,  a cornercorner with one P(4)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, and corners with four equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Co(1)-Si(6) bond length is 2.21 Å. There is one shorter (2.32 Å) and one longer (2.36 Å) Co(1)-Si(3) bond length. The Co(1)-P(1) bond length is 2.25 Å. The Co(1)-P(4) bond length is 2.27 Å. The Co(1)-P(5) bond length is 2.25 Å. In the second Co site, Co(2) is bonded to one Si(1), one Si(2), one Si(4), one P(3), and two equivalent P(6) atoms to form CoSi3P3 octahedra that share corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one Si(1)CoP3 tetrahedra,  a cornercorner with one P(6)Co2Si2 tetrahedra,  a cornercorner with one P(3)CoSi3 tetrahedra,  a cornercorner with one P(2)Si4 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent Si(5)P4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Co(2)-Si(1) bond length is 2.25 Å. The Co(2)-Si(2) bond length is 2.25 Å. The Co(2)-Si(4) bond length is 2.25 Å. The Co(2)-P(3) bond length is 2.22 Å. There is one shorter (2.30 Å) and one longer (2.31 Å) Co(2)-P(6) bond length. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one Co(2), one P(1), one P(3), and one P(5) atom to form distorted SiCoP3 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra, corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, and corners with three equivalent Si(5)P4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-61°. The Si(1)-P(1) bond length is 2.31 Å. The Si(1)-P(3) bond length is 2.36 Å. The Si(1)-P(5) bond length is 2.33 Å. In the second Si site, Si(2) is bonded to one Co(2), one P(1), one P(2), and one P(4) atom to form distorted SiCoP3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, and corners with two equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles range from 59-71°. The Si(2)-P(1) bond length is 2.33 Å. The Si(2)-P(2) bond length is 2.27 Å. The Si(2)-P(4) bond length is 2.33 Å. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to two equivalent Co(1), one P(1), and one P(2) atom. The Si(3)-P(1) bond length is 2.28 Å. The Si(3)-P(2) bond length is 2.41 Å. In the fourth Si site, Si(4) is bonded to one Co(2), one P(4), one P(5), and one P(6) atom to form distorted SiCoP3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(5)P4 tetrahedra, and corners with two equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles range from 51-72°. The Si(4)-P(4) bond length is 2.32 Å. The Si(4)-P(5) bond length is 2.34 Å. The Si(4)-P(6) bond length is 2.26 Å. In the fifth Si site, Si(5) is bonded to one P(5), one P(6), and two equivalent P(3) atoms to form SiP4 tetrahedra that share  a cornercorner with one Co(1)Si3P3 octahedra, corners with four equivalent Co(2)Si3P3 octahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent Si(5)P4 tetrahedra, and corners with three equivalent Si(1)CoP3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-77°. The Si(5)-P(5) bond length is 2.24 Å. The Si(5)-P(6) bond length is 2.30 Å. There is one shorter (2.26 Å) and one longer (2.29 Å) Si(5)-P(3) bond length. In the sixth Si site, Si(6) is bonded in a distorted rectangular see-saw-like geometry to one Co(1), one P(4), and two equivalent P(2) atoms. The Si(6)-P(4) bond length is 2.33 Å. There is one shorter (2.28 Å) and one longer (2.33 Å) Si(6)-P(2) bond length. There are six inequivalent P sites. In the first P site, P(1) is bonded to one Co(1), one Si(1), one Si(2), and one Si(3) atom to form PCoSi3 tetrahedra that share corners with two equivalent Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(3)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with two equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-76°. In the second P site, P(2) is bonded to one Si(2), one Si(3), and two equivalent Si(6) atoms to form PSi4 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra, corners with four equivalent Co(1)Si3P3 octahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(2)Si4 tetrahedra, and corners with three equivalent P(4)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles range from 46-80°. In the third P site, P(3) is bonded to one Co(2), one Si(1), and two equivalent Si(5) atoms to form PCoSi3 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra,  a cornercorner with one Si(1)CoP3 tetrahedra,  a cornercorner with one Si(2)CoP3 tetrahedra,  a cornercorner with one Si(4)CoP3 tetrahedra,  a cornercorner with one P(1)CoSi3 tetrahedra, corners with two equivalent P(3)CoSi3 tetrahedra, corners with three equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent P(6)Co2Si2 tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth P site, P(4) is bonded to one Co(1), one Si(2), one Si(4), and one Si(6) atom to form PCoSi3 tetrahedra that share  a cornercorner with one Co(1)Si3P3 octahedra, corners with two equivalent Co(2)Si3P3 octahedra,  a cornercorner with one P(6)Co2Si2 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with three equivalent P(2)Si4 tetrahedra. The corner-sharing octahedral tilt angles range from 58-61°. In the fifth P site, P(5) is bonded to one Co(1), one Si(1), one Si(4), and one Si(5) atom to form PCoSi3 tetrahedra that share corners with two equivalent Co(2)Si3P3 octahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, corners with two equivalent P(1)CoSi3 tetrahedra, corners with two equivalent P(4)CoSi3 tetrahedra, and corners with three equivalent P(3)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles range from 54-70°. In the sixth P site, P(6) is bonded to two equivalent Co(2), one Si(4), and one Si(5) atom to form PCo2Si2 tetrahedra that share  a cornercorner with one Co(2)Si3P3 octahedra,  a cornercorner with one P(4)CoSi3 tetrahedra, corners with two equivalent Si(1)CoP3 tetrahedra, corners with two equivalent Si(2)CoP3 tetrahedra, corners with two equivalent Si(4)CoP3 tetrahedra, corners with two equivalent P(6)Co2Si2 tetrahedra, corners with two equivalent P(5)CoSi3 tetrahedra, and corners with four equivalent P(3)CoSi3 tetrahedra. The corner-sharing octahedral tilt angles are 69°.