Zr2CuSi4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Cu(1), two equivalent Si(2), two equivalent Si(3), and four equivalent Si(4) atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent Zr(1)Cu4Si8 cuboctahedra, edges with four equivalent Zr(1)Cu4Si8 cuboctahedra, edges with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, faces with four equivalent Zr(1)Cu4Si8 cuboctahedra, and faces with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(1) atoms. Cu(1) is bonded to four equivalent Zr(1), four equivalent Cu(1), and four equivalent Si(4) atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, edges with eight equivalent Zr(1)Cu4Si8 cuboctahedra, faces with four equivalent Zr(1)Cu4Si8 cuboctahedra, and faces with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to six equivalent Zr(2) and two equivalent Si(1) atoms. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Si(3) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms.
Zr2CuSi4 is Parent of FeAs superconductors-derived structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Cu(1), two equivalent Si(2), two equivalent Si(3), and four equivalent Si(4) atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent Zr(1)Cu4Si8 cuboctahedra, edges with four equivalent Zr(1)Cu4Si8 cuboctahedra, edges with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, faces with four equivalent Zr(1)Cu4Si8 cuboctahedra, and faces with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.07 Å) Zr(1)-Cu(1) bond lengths. Both Zr(1)-Si(2) bond lengths are 2.81 Å. Both Zr(1)-Si(3) bond lengths are 2.81 Å. All Zr(1)-Si(4) bond lengths are 2.76 Å. In the second Zr site, Zr(2) is bonded in a 10-coordinate geometry to two equivalent Si(2), two equivalent Si(3), and six equivalent Si(1) atoms. Both Zr(2)-Si(2) bond lengths are 2.84 Å. Both Zr(2)-Si(3) bond lengths are 2.84 Å. There are four shorter (2.72 Å) and two longer (2.98 Å) Zr(2)-Si(1) bond lengths. Cu(1) is bonded to four equivalent Zr(1), four equivalent Cu(1), and four equivalent Si(4) atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with four equivalent Cu(1)Zr4Cu4Si4 cuboctahedra, edges with eight equivalent Zr(1)Cu4Si8 cuboctahedra, faces with four equivalent Zr(1)Cu4Si8 cuboctahedra, and faces with eight equivalent Cu(1)Zr4Cu4Si4 cuboctahedra. All Cu(1)-Cu(1) bond lengths are 2.61 Å. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu(1)-Si(4) bond lengths. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded in a 8-coordinate geometry to six equivalent Zr(2) and two equivalent Si(1) atoms. Both Si(1)-Si(1) bond lengths are 2.42 Å. In the second Si site, Si(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Si(3) atoms. All Si(2)-Si(3) bond lengths are 2.61 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), and four equivalent Si(2) atoms. In the fourth Si site, Si(4) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Cu(1) atoms.