Materials Data on Zr5(Te2P)2 by Materials Project
Zr5(PTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr5(PTe2)2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Zr+2.80+ sites. In the first Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form ZrTe3P3 octahedra that share corners with nine ZrTe3P3 octahedra, edges with nine ZrTe3P3 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. All Zr–P bond lengths are 2.60 Å. All Zr–Te bond lengths are 3.02 Å. In the second Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of corner and edge-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–P bond lengths are 2.62 Å. All Zr–Te bond lengths are 2.93 Å. In the third Zr+2.80+ site, Zr+2.80+ is bonded to six equivalent Te2- atoms to form ZrTe6 octahedra that share corners with twelve equivalent ZrTe3P3 octahedra, edges with six equivalent ZrTe6 octahedra, and faces with two equivalent ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 44°. All Zr–Te bond lengths are 2.93 Å. P3- is bonded to six Zr+2.80+ atoms to form PZr6 octahedra that share corners with three equivalent TeZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with three equivalent TeZr6 pentagonal pyramids. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Zr+2.80+ atoms to form distorted TeZr6 pentagonal pyramids that share corners with three equivalent PZr6 octahedra, corners with three equivalent TeZr6 pentagonal pyramids, edges with three equivalent PZr6 octahedra, and edges with nine equivalent TeZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+2.80+ 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:
- 1685400
- Report Number(s):
- mp-1215367
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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