DOE OSTI2020
Sb2SnZn is SC16 CuCl, stable at 5GPa-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 trigonal pyramids and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.65–2.77 Å. In the third Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.77 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.86 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted corner-sharing ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.62–2.88 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form distorted ZnSb4 trigonal pyramids that share corners with three equivalent SnSb4 tetrahedra and corners with nine ZnSb4 trigonal pyramids. There are a spread of Zn–Sb bond distances ranging from 2.63–2.97 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with six equivalent SnSb4 tetrahedra, corners with three equivalent ZnSb4 trigonal pyramids, and corners with three equivalent SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.91–2.98 Å. In the second Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–3.06 Å. In the third Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form corner-sharing SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.90–2.96 Å. In the fourth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.93–2.97 Å. In the fifth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted SnSb4 trigonal pyramids that share corners with three equivalent ZnSb4 trigonal pyramids and corners with nine SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–3.01 Å. In the sixth Sn4+ site, Sn4+ is bonded to four Sb3- atoms to form distorted corner-sharing SnSb4 trigonal pyramids. There are a spread of Sn–Sb bond distances ranging from 2.92–2.97 Å. There are twelve inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Zn2+ atoms to form SbZn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbZn4 trigonal pyramids. In the second Sb3- site, Sb3- is bonded to four Zn2+ atoms to form corner-sharing SbZn4 trigonal pyramids. In the third Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fourth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the fifth Sb3- site, Sb3- is bonded to four Zn2+ atoms to form distorted corner-sharing SbZn4 trigonal pyramids. In the sixth Sb3- site, Sb3- is bonded to three equivalent Zn2+ and one Sn4+ atom to form distorted corner-sharing SbZn3Sn trigonal pyramids. In the seventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted SbSn4 trigonal pyramids that share corners with three equivalent SbSn4 tetrahedra and corners with nine SbZn3Sn trigonal pyramids. In the eighth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 tetrahedra. In the ninth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the tenth Sb3- site, Sb3- is bonded to four Sn4+ atoms to form distorted corner-sharing SbSn4 trigonal pyramids. In the eleventh Sb3- site, Sb3- is bonded to four Sn4+ atoms to form SbSn4 trigonal pyramids that share corners with three equivalent SbZnSn3 tetrahedra and corners with nine SbSn4 trigonal pyramids. In the twelfth Sb3- site, Sb3- is bonded to one Zn2+ and three equivalent Sn4+ atoms to form distorted SbZnSn3 tetrahedra that share corners with six equivalent SbZnSn3 tetrahedra and corners with six SbZn4 trigonal pyramids.