Materials Data on Sr2YbGaCu2O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750461· OSTI ID:1750461

Sr2YbCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.07 Å. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.40–2.46 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.43 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu2+ atoms to form distorted OSr2Yb2Cu2 octahedra that share corners with four equivalent OSr2Yb2Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, and faces with two equivalent OSr2Yb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Yb2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two equivalent Cu2+ atoms.

• 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: 1750461
• Report Number(s): mp-1208528
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-O-Sr-Yb
Sr2YbGaCu2O7
crystal structure