Materials Data on Te3Au2 by Materials Project
Au2Te3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with three AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Au–Te bond distances ranging from 2.70–3.33 Å. In the second Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.67–3.30 Å. In the third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Au–Te bond distances ranging from 2.72–3.38 Å. In the fourth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with three AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Au–Te bond distances ranging from 2.74–3.21 Å. In the fifth Au3+ site, Au3+ is bonded to five Te2- atoms to form distorted AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Au–Te bond distances ranging from 2.72–3.26 Å. In the sixth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Au–Te bond distances ranging from 2.71–3.25 Å. In the seventh Au3+ site, Au3+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.88–3.10 Å. In the eighth Au3+ site, Au3+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.86–3.24 Å. In the ninth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Au–Te bond distances ranging from 2.78–2.96 Å. In the tenth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Au–Te bond distances ranging from 2.67–3.21 Å. In the eleventh Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Au–Te bond distances ranging from 2.79–2.91 Å. In the twelfth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with three AuTe5 square pyramids. There are a spread of Au–Te bond distances ranging from 2.74–3.22 Å. In the thirteenth Au3+ site, Au3+ is bonded to five Te2- atoms to form AuTe5 square pyramids that share corners with two AuTe6 octahedra, corners with two AuTe5 square pyramids, and edges with six AuTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. In the fourteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.73–3.06 Å. In the fifteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with four AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Au–Te bond distances ranging from 2.72–3.28 Å. In the sixteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with eight AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.73–3.14 Å. In the seventeenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Au–Te bond distances ranging from 2.73–3.18 Å. In the eighteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe5 square pyramids and edges with six AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.17 Å. In the nineteenth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Au–Te bond distances ranging from 2.73–3.10 Å. In the twentieth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with six AuTe6 octahedra, and edges with three AuTe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Au–Te bond distances ranging from 2.72–3.22 Å. In the twenty-first Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, edges with five AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Au–Te bond distances ranging from 2.77–3.17 Å. In the twenty-second Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 12°. There are a spread of Au–Te bond distances ranging from 2.75–3.01 Å. In the twenty-third Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share a cornercorner with one AuTe6 octahedra, edges with seven AuTe6 octahedra, and an edgeedge with one AuTe5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Au–Te bond distances ranging from 2.75–3.07 Å. In the twenty-fourth Au3+ site, Au3+ is bonded to six Te2- atoms to form AuTe6 octahedra that share corners with two AuTe6 octahedra, a cornercorner with one AuTe5 square pyramid, edges with five AuTe6 octahedra, and edges with two AuTe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Au–Te bond distances ranging from 2.81–3.19 Å. There are thirty-six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.09 Å. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ atoms. In the twelfth Te2- site, Te2- is bonded to six Au3+ atoms to form distorted TeAu6 octahedra that share edges with two TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Au3+ atoms. In the sixteenth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share a cornercorner with one TeAu5 square pyramid and edges with two TeAu6 octahedra. In the seventeenth Te2- site, Te2- is bonded in a distorted water-like geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.01 Å. In the eighteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twentieth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with two TeAu6 octahedra and edges with two TeAu5 square pyramids. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ and one Te2- atom. The Te–Te bond length is 3.34 Å. In the twenty-second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ and one Te2- atom. The Te–Te bond length is 3.23 Å. In the twenty-fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two Au3+ and four Te2- atoms. The Te–Te bond length is 2.84 Å. In the twenty-fifth Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the twenty-sixth Te2- site, Te2- is bonded to five Au3+ atoms to form distorted TeAu5 square pyramids that share corners with two TeAu5 square pyramids and edges with two TeAu6 octahedra. In the twenty-seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two Au3+ and one Te2- atom. In the twenty-eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Au3+ atoms. In the twenty-ninth Te2- site, Te2- is bonded in a 6-coordinate geometry to four Au3+ and two Te2- atoms. In the thirtieth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Au3+ atoms. In the thirty-first Te2- site, Te2- is bonded to six Au3+ atoms to form TeAu6 octahedra that share edges with three TeAu6 octahedra and an edgeedge with one TeAu5 square pyramid. In the thirty-second Te2- site, Te2- is bonded in a 2-coordin
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1280547
- Report Number(s):
- mp-645449
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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