Materials Data on Ga6SnTe10 by Materials Project
Ga6SnTe10 crystallizes in the trigonal P3_121 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 SnTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 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 2.64–2.71 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.66–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the fourth 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 SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 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 2.60–2.74 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 SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Sn–Te bond distances ranging from 3.13–3.50 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 water-like geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. 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 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms.
- 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:
- 1263356
- Report Number(s):
- mp-531948
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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