Materials Data on Zn13Sb10 by Materials Project

Abstract

Zn13Sb10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.75–2.79 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.85 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted trigonal planar geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.82 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.67–2.88 Å. In the fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.85 Å. In the seventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.86 Å. In the eighth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. In the ninth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.98 Å. In the tenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.78 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.73–2.78 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.83 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.81 Å. In the fifteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. In the sixteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.80 Å. In the seventeenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.74–3.06 Å. In the eighteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.82 Å. In the nineteenth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.91 Å. In the twentieth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.65–2.95 Å. In the twenty-first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.87 Å. In the twenty-second Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three Sb+2.60- atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.82 Å. In the twenty-third Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.72–2.98 Å. In the twenty-fourth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.83 Å. In the twenty-fifth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.70–2.83 Å. In the twenty-sixth Zn2+ site, Zn2+ is bonded to four Sb+2.60- atoms to form a mixture of distorted edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.96 Å. There are twenty inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the second Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the fourth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the fifth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to four Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.89 Å. In the seventh Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the eighth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to four Zn2+ atoms. In the ninth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. The Sb–Sb bond length is 2.87 Å. In the tenth Sb+2.60- site, Sb+2.60- is bonded in a distorted trigonal planar geometry to three Zn2+ and one Sb+2.60- atom. In the eleventh Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twelfth Sb+2.60- site, Sb+2.60- is bonded in a 7-coordinate geometry to seven Zn2+ atoms. In the thirteenth Sb+2.60- site, Sb+2.60- is bonded in a 5-coordinate geometry to four Zn2+ and one Sb+2.60- atom. In the fourteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the fifteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the sixteenth Sb+2.60- site, Sb+2.60- is bonded in a 4-coordinate geometry to four Zn2+ atoms. In the seventeenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the eighteenth Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Zn2+ atoms. In the nineteenth Sb+2.60- site, Sb+2.60- is bonded to six Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbZn6 pentagonal pyramids. In the twentieth Sb+2.60- site, Sb+2.60- is bonded in a 3-coordinate geometry to three Zn2+ atoms.