Materials Data on Nb3SnH2 by Materials Project

Abstract

Nb3SnH2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.09 Å. All Nb–H bond lengths are 1.95 Å. In the second Nb site, Nb is bonded in a bent 120 degrees geometry to four equivalent Sn and two equivalent H atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Nb–Sn bond lengths. Both Nb–H bond lengths are 1.95 Å. In the third Nb site, Nb is bonded in a distorted trigonal non-coplanar geometry to four equivalent Sn and three H atoms. There are a spread of Nb–Sn bond distances ranging from 3.02–3.10 Å. All Nb–H bond lengths are 1.94 Å. Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share corners with four equivalent HNb4 tetrahedra, edges with six equivalent SnNb12 cuboctahedra, faces with eight equivalent SnNb12 cuboctahedra, and faces with four equivalent HNb4 tetrahedra. There are two inequivalent H sites. In the first H site, H is bonded to four Nb atoms to form distorted HNb4 tetrahedra that share corners with four equivalent SnNb12 cuboctahedra, edges with two equivalent HNb4 tetrahedra, and faces with four equivalent SnNb12 cuboctahedra. In the second H site, H is bonded in a 4-coordinate geometry to four Nb atoms.