Materials Data on Ta2Ni3Te5 by Materials Project
Ta2Ni3Te5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta2Ni3Te5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.90 Å. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form TaTe5 square pyramids that share a cornercorner with one TaTe5 square pyramid, corners with two equivalent NiTe4 tetrahedra, edges with two equivalent TaTe5 square pyramids, and edges with five NiTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.78–2.91 Å. There are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.75 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form distorted NiTe4 tetrahedra that share corners with four NiTe4 tetrahedra and edges with four TaTe5 square pyramids. There are two shorter (2.55 Å) and two longer (2.58 Å) Ni–Te bond lengths. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four Te2- atoms to form NiTe4 tetrahedra that share corners with two equivalent TaTe5 square pyramids, corners with three NiTe4 tetrahedra, edges with three TaTe5 square pyramids, and edges with two equivalent NiTe4 tetrahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.77 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Ta3+ and two Ni+1.33+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ta3+ and two equivalent Ni+1.33+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ta3+ and three Ni+1.33+ 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:
- 1704487
- Report Number(s):
- mp-1208475
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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