Materials Data on CaLaGaCuO5 by Materials Project

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

DOI:https://doi.org/10.17188/1705595· OSTI ID:1705595

CaLaCuGaO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.48 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ga–O bond distances ranging from 1.83–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one La3+, one Cu2+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Cu2+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted OCa2La2Cu2 octahedra that share corners with two equivalent OCa2La2Cu2 octahedra, corners with four OLa2Ga2 tetrahedra, and edges with two equivalent OCa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Ga3+ atoms to form distorted OLa2Ga2 tetrahedra that share corners with four equivalent OCa2La2Cu2 octahedra and corners with two equivalent OCa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Ga3+ atoms to form distorted OCa2Ga2 tetrahedra that share corners with four equivalent OCa2La2Cu2 octahedra and corners with two equivalent OLa2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 20–75°.

• 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: 1705595
• Report Number(s): mp-1227198
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cu-Ga-La-O
CaLaGaCuO5
crystal structure