DOE OSTI2020
BaZnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.58 Å) and four longer (3.63 Å) Ba–Sb bond lengths. Zn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.80 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms. All Sb–Zn bond lengths are 2.80 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.20 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms.