Materials Data on ZrTe3 by Materials Project

Dataset · Thu Jul 16 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1196085· OSTI ID:1196085

The Materials Project

ZrTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ZrTe3 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.20 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded in a distorted L-shaped geometry to two equivalent Zr4+ atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 4-coordinate geometry to four equivalent Zr4+ 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: 1196085
• Report Number(s): mp-2089
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ZrTe3
Te-Zr