Materials Data on YSeCl by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1313459· OSTI ID:1313459

YSeCl is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Se2- and six equivalent Cl1- atoms to form distorted YSe4Cl6 tetrahedra that share corners with four equivalent ClY6Se4 tetrahedra, corners with six equivalent YSe4Cl6 tetrahedra, edges with six equivalent ClY6Se4 tetrahedra, and faces with twelve equivalent YSe4Cl6 tetrahedra. All Y–Se bond lengths are 2.97 Å. All Y–Cl bond lengths are 3.43 Å. Se2- is bonded in a body-centered cubic geometry to four equivalent Y3+ and four equivalent Cl1- atoms. All Se–Cl bond lengths are 2.97 Å. Cl1- is bonded to six equivalent Y3+ and four equivalent Se2- atoms to form distorted ClY6Se4 tetrahedra that share corners with four equivalent YSe4Cl6 tetrahedra, corners with six equivalent ClY6Se4 tetrahedra, edges with six equivalent YSe4Cl6 tetrahedra, and faces with twelve equivalent ClY6Se4 tetrahedra.

• 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: 1313459
• Report Number(s): mp-962058
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-Se-Y
YSeCl
crystal structure