ZrNbSi crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent Si(1) atoms to form distorted NbZr6Nb4Si2 cuboctahedra that share corners with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, and faces with four equivalent Si(1)Zr6Nb6 cuboctahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Nb(1), and four equivalent Nb(2) atoms to form SiZr6Nb6 cuboctahedra that share corners with four equivalent Si(1)Zr6Nb6 cuboctahedra, edges with two equivalent Si(1)Zr6Nb6 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); one Si(2); and one Si(3) atom. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); and two equivalent Si(2) atoms.
ZrNbSi crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. The Zr(1)-Zr(1) bond length is 3.32 Å. There is one shorter (3.30 Å) and two longer (3.33 Å) Zr(1)-Zr(2) bond lengths. All Zr(1)-Nb(1) bond lengths are 3.24 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Zr(1)-Nb(2) bond lengths. The Zr(1)-Si(3) bond length is 2.88 Å. Both Zr(1)-Si(1) bond lengths are 3.22 Å. Both Zr(1)-Si(2) bond lengths are 2.89 Å. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); two equivalent Nb(2); three equivalent Nb(1); one Si(1); two equivalent Si(3); and four equivalent Si(2) atoms. The Zr(2)-Zr(2) bond length is 3.15 Å. Both Zr(2)-Zr(1) bond lengths are 3.33 Å. Both Zr(2)-Nb(2) bond lengths are 3.04 Å. There are two shorter (3.18 Å) and one longer (3.22 Å) Zr(2)-Nb(1) bond length. The Zr(2)-Si(1) bond length is 3.07 Å. Both Zr(2)-Si(3) bond lengths are 3.18 Å. There are two shorter (3.15 Å) and two longer (3.20 Å) Zr(2)-Si(2) bond lengths. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), three equivalent Nb(1), four equivalent Nb(2), one Si(3), two equivalent Si(1), and two equivalent Si(2) atoms. All Zr(1)-Nb(1) bond lengths are 3.24 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Zr(1)-Nb(2) bond lengths. The Zr(1)-Si(3) bond length is 2.88 Å. Both Zr(1)-Si(1) bond lengths are 3.22 Å. Both Zr(1)-Si(2) bond lengths are 2.89 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 12-coordinate geometry to three Zr(1,1); three equivalent Zr(2); two equivalent Nb(2); one Si(1); one Si(3); and two equivalent Si(2) atoms. Both Nb(1)-Nb(2) bond lengths are 2.80 Å. The Nb(1)-Si(1) bond length is 2.79 Å. The Nb(1)-Si(3) bond length is 2.60 Å. Both Nb(1)-Si(2) bond lengths are 2.59 Å. In the second Nb site, Nb(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Nb(1); two equivalent Nb(2); and two equivalent Si(1) atoms to form distorted NbZr6Nb4Si2 cuboctahedra that share corners with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, edges with two equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, faces with four equivalent Nb(2)Zr6Nb4Si2 cuboctahedra, and faces with four equivalent Si(1)Zr6Nb6 cuboctahedra. There is one shorter (2.72 Å) and one longer (2.79 Å) Nb(2)-Nb(2) bond length. There is one shorter (2.74 Å) and one longer (2.76 Å) Nb(2)-Si(1) bond length. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Nb(1), and four equivalent Nb(2) atoms to form SiZr6Nb6 cuboctahedra that share corners with four equivalent Si(1)Zr6Nb6 cuboctahedra, edges with two equivalent Si(1)Zr6Nb6 cuboctahedra, and faces with eight equivalent Nb(2)Zr6Nb4Si2 cuboctahedra. In the second Si site, Si(2) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); one Si(2); and one Si(3) atom. The Si(2)-Si(2) bond length is 2.44 Å. The Si(2)-Si(3) bond length is 2.43 Å. In the third Si site, Si(3) is bonded in a 10-coordinate geometry to two Zr(1,1); four equivalent Zr(2); two equivalent Nb(1); and two equivalent Si(2) atoms.