Materials Data on Nb12Ga3Ge by Materials Project

Abstract

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