Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ga(1), and two equivalent Ge(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent Ga(1), and two equivalent Ge(1) atoms. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ga(2), two equivalent Ga(1), and one Ge(1) atom. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form GaNb12 cuboctahedra that share edges with six equivalent Ga(1)Nb12 cuboctahedra, faces with four equivalent Ga(2)Nb12 cuboctahedra, and faces with four equivalent Ge(1)Nb12 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form GaNb12 cuboctahedra that share edges with two equivalent Ge(1)Nb12 cuboctahedra, edges with four equivalent Ga(2)Nb12 cuboctahedra, and faces with eight equivalent Ga(1)Nb12 cuboctahedra. Ge(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form GeNb12 cuboctahedra that share edges with two equivalent Ga(2)Nb12 cuboctahedra, edges with four equivalent Ge(1)Nb12 cuboctahedra, and faces with eight equivalent Ga(1)Nb12 cuboctahedra.
Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. There are five inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ga(1), and two equivalent Ge(1) atoms. The Nb(1)-Nb(1) bond length is 2.59 Å. The Nb(1)-Nb(2) bond length is 2.60 Å. Both Nb(1)-Ga(1) bond lengths are 2.90 Å. Both Nb(1)-Ge(1) bond lengths are 2.90 Å. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one Nb(1), one Nb(2), two equivalent Ga(1), and two equivalent Ga(2) atoms. The Nb(2)-Nb(2) bond length is 2.58 Å. Both Nb(2)-Ga(1) bond lengths are 2.91 Å. Both Nb(2)-Ga(2) bond lengths are 2.90 Å. In the third Nb site, Nb(3) is bonded in a 6-coordinate geometry to two equivalent Nb(3), two equivalent Ga(1), and two equivalent Ga(2) atoms. There is one shorter (2.59 Å) and one longer (2.60 Å) Nb(3)-Nb(3) bond length. Both Nb(3)-Ga(1) bond lengths are 2.90 Å. Both Nb(3)-Ga(2) bond lengths are 2.90 Å. In the fourth Nb site, Nb(4) is bonded in a 6-coordinate geometry to two equivalent Nb(4), two equivalent Ga(1), and two equivalent Ge(1) atoms. There is one shorter (2.58 Å) and one longer (2.60 Å) Nb(4)-Nb(4) bond length. Both Nb(4)-Ga(1) bond lengths are 2.90 Å. Both Nb(4)-Ge(1) bond lengths are 2.90 Å. In the fifth Nb site, Nb(5) is bonded in a 6-coordinate geometry to two equivalent Nb(5), one Ga(2), two equivalent Ga(1), and one Ge(1) atom. There is one shorter (2.59 Å) and one longer (2.60 Å) Nb(5)-Nb(5) bond length. The Nb(5)-Ga(2) bond length is 2.90 Å. Both Nb(5)-Ga(1) bond lengths are 2.90 Å. The Nb(5)-Ge(1) bond length is 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to two equivalent Nb(1), two equivalent Nb(2), two equivalent Nb(3), two equivalent Nb(4), and four equivalent Nb(5) atoms to form GaNb12 cuboctahedra that share edges with six equivalent Ga(1)Nb12 cuboctahedra, faces with four equivalent Ga(2)Nb12 cuboctahedra, and faces with four equivalent Ge(1)Nb12 cuboctahedra. In the second Ga site, Ga(2) is bonded to four equivalent Nb(2), four equivalent Nb(3), and four equivalent Nb(5) atoms to form GaNb12 cuboctahedra that share edges with two equivalent Ge(1)Nb12 cuboctahedra, edges with four equivalent Ga(2)Nb12 cuboctahedra, and faces with eight equivalent Ga(1)Nb12 cuboctahedra. Ge(1) is bonded to four equivalent Nb(1), four equivalent Nb(4), and four equivalent Nb(5) atoms to form GeNb12 cuboctahedra that share edges with two equivalent Ga(2)Nb12 cuboctahedra, edges with four equivalent Ge(1)Nb12 cuboctahedra, and faces with eight equivalent Ga(1)Nb12 cuboctahedra.