Materials Data on Nb12InSn3 by Materials Project

Abstract

Nb12InSn3 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 In, and two equivalent Sn atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 2.99 Å. Both Nb–Sn bond lengths are 2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.74 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one In, and three Sn atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are two shorter (2.97 Å) and one longer (2.98 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. Both Nb–Sn bond lengths are 2.96 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Nb–Nb bond lengths. There are two shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent SnNb12 cuboctahedra.