Materials Data on Ag3Te32Au13 by Materials Project

Abstract

Au13Ag3Te32 is Krennerite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Au+4.69+ sites. In the first Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, edges with two AgTe6 octahedra, and edges with five AuTe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Au–Te bond distances ranging from 2.70–3.54 Å. In the second Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, edges with two AgTe6 octahedra, and edges with five AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Au–Te bond distances ranging from 2.70–3.57 Å. In the third Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, an edgeedge with one AgTe6 octahedra, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Au–Te bond distances ranging from 2.70–3.54 Å. In the fourth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share corners with two equivalent AuTe6 octahedra, an edgeedge with one AgTe6 octahedra, and edges with six AuTe6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Au–Te bond distances ranging from 2.70–3.56 Å. In the fifth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form distorted AuTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.16 Å. In the sixth Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form AuTe6 octahedra that share edges with two equivalent AgTe6 octahedra and edges with four AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.13 Å. In the seventh Au+4.69+ site, Au+4.69+ is bonded to six Te2- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form distorted AgTe6 octahedra that share edges with six AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.78–3.25 Å. In the second Ag1+ site, Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share edges with six AuTe6 octahedra. There are a spread of Ag–Te bond distances ranging from 2.78–3.22 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.85 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.88 Å. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. The Te–Te bond length is 2.88 Å. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Au+4.69+ atom. In the sixth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Ag1+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Au+4.69+ and one Ag1+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to five Au+4.69+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+, one Ag1+, and one Te2- atom. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ and one Te2- atom. In the eleventh Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ and one Te2- atom. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to three Au+4.69+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au+4.69+ and one Ag1+ atom. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au+4.69+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au+4.69+ atoms.