Materials Data on Cu6SbAs by Materials Project

Abstract

Cu6SbAs crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two Sb3-, and two As3- atoms. The Cu–Cu bond length is 2.49 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.77 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Sb3- and three As3- atoms. The Cu–Sb bond length is 2.83 Å. There are a spread of Cu–As bond distances ranging from 2.57–2.82 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two As3- atoms. Both Cu–Sb bond lengths are 2.84 Å. There are one shorter (2.55 Å) and one longer (2.59 Å) Cu–As bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two Sb3-, and two As3- atoms. There are one shorter (2.63 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.60 Å) and one longer (2.77 Å) Cu–As bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Sb3-, and two As3- atoms. The Cu–Cu bond length is 2.50 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.60 Å) and one longer (2.76 Å) Cu–As bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, three Sb3-, and one As3- atom. The Cu–Cu bond length is 2.52 Å. There are one shorter (2.61 Å) and two longer (2.80 Å) Cu–Sb bond lengths. The Cu–As bond length is 2.59 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, three Sb3-, and one As3- atom. There are one shorter (2.61 Å) and two longer (2.81 Å) Cu–Sb bond lengths. The Cu–As bond length is 2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two As3- atoms. Both Cu–Sb bond lengths are 2.85 Å. There are one shorter (2.54 Å) and one longer (2.58 Å) Cu–As bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to twelve Cu1+ atoms to form distorted SbCu12 cuboctahedra that share edges with four equivalent SbCu12 cuboctahedra, edges with four equivalent AsCu12 cuboctahedra, faces with two equivalent SbCu12 cuboctahedra, and faces with four equivalent AsCu12 cuboctahedra. In the second Sb3- site, Sb3- is bonded to twelve Cu1+ atoms to form distorted SbCu12 cuboctahedra that share edges with two equivalent AsCu12 cuboctahedra, edges with six SbCu12 cuboctahedra, and faces with six AsCu12 cuboctahedra. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to twelve Cu1+ atoms to form AsCu12 cuboctahedra that share faces with four equivalent AsCu12 cuboctahedra and faces with eight SbCu12 cuboctahedra. In the second As3- site, As3- is bonded to twelve Cu1+ atoms to form distorted AsCu12 cuboctahedra that share edges with two equivalent AsCu12 cuboctahedra, edges with six SbCu12 cuboctahedra, faces with two equivalent SbCu12 cuboctahedra, and faces with four equivalent AsCu12 cuboctahedra.