Materials Data on Ca2PrGaCu2O7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753523· OSTI ID:1753523

Ca2PrCu2GaO7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.88 Å. Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.55 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 1.94–2.25 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 1.83–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent OCa2Pr2Cu2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Cu2+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Cu2+ atoms to form distorted OCa2Pr2Cu2 octahedra that share corners with four equivalent OCa2Pr2Cu2 octahedra, corners with two equivalent OCa2Ga2 tetrahedra, and faces with two equivalent OCa2Pr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.

• 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: 1753523
• Report Number(s): mp-1214167
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-Ga-O-Pr
Ca2PrGaCu2O7
crystal structure