Materials Data on Zr5Sb3Se by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1705006· OSTI ID:1705006

Zr5Sb3Se crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the third Zr+2.20+ site, Zr+2.20+ is bonded to six Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zr–Sb bond lengths are 3.05 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. Se2- is bonded to six Zr+2.20+ atoms to form face-sharing SeZr6 octahedra.

• 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: 1705006
• Report Number(s): mp-1106288
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Sb-Se-Zr
Zr5Sb3Se
crystal structure