Materials Data on Ta3CrSe6 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757261· OSTI ID:1757261

Ta3CrSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent CrSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Ta–Se bond lengths are 2.61 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent CrSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.60 Å) and three longer (2.64 Å) Ta–Se bond lengths. Cr3+ is bonded to six equivalent Se2- atoms to form CrSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two equivalent TaSe6 pentagonal pyramids. All Cr–Se bond lengths are 2.55 Å. Se2- is bonded to three Ta3+ and one Cr3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3Cr trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1757261
• Report Number(s): mp-1187280
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Se-Ta
Ta3CrSe6
crystal structure