Materials Data on Ga6Te10Pb by Materials Project
PbGa6Te10 crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. there are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one PbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ga–Te bond distances ranging from 2.67–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one PbTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Ga–Te bond distances ranging from 2.62–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.60–2.76 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.71 Å. Pb2+ is bonded to six Te2- atoms to form distorted PbTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Pb–Te bond distances ranging from 3.20–3.52 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Pb2+ atom. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Pb2+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Pb2+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Pb2+ atom. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1284280
- Report Number(s):
- mp-686076
- Country of Publication:
- United States
- Language:
- English
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