Materials Data on Te4Pb5Se by Materials Project
Pb5Te4Se is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (3.24 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to five Te2- and one Se2- atom to form a mixture of corner and edge-sharing PbTe5Se octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.36 Å) Pb–Te bond lengths. The Pb–Se bond length is 3.22 Å. In the third Pb2+ site, Pb2+ is bonded to two Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. In the fourth Pb2+ site, Pb2+ is bonded to two equivalent Te2- and four equivalent Se2- atoms to form PbTe2Se4 octahedra that share corners with six PbTe6 octahedra and edges with twelve PbTe5Se octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pb–Te bond lengths are 3.29 Å. All Pb–Se bond lengths are 3.24 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share a cornercorner with one SePb6 octahedra, corners with five TePb6 octahedra, and edges with twelve TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (3.24 Å) and one longer (3.31 Å) Te–Pb bond lengths. Se2- is bonded to six Pb2+ atoms to form SePb6 octahedra that share corners with two equivalent TePb6 octahedra, corners with four equivalent SePb6 octahedra, edges with four equivalent SePb6 octahedra, and edges with eight TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1700995
- Report Number(s):
- mp-1217406
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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