Materials Data on Sc2Cu2O5 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191110· OSTI ID:1191110

Sc2Cu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with two equivalent ScO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three ScO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Sc3+ and one Cu2+ atom to form distorted OSc3Cu tetrahedra that share corners with six OSc3Cu tetrahedra, corners with six OSc2Cu2 trigonal pyramids, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form distorted OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Sc3+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two Cu2+ atoms to form OSc2Cu2 trigonal pyramids that share corners with six OSc3Cu tetrahedra, corners with two equivalent OSc2Cu2 trigonal pyramids, an edgeedge with one OSc3Cu tetrahedra, and an edgeedge with one OSc2Cu2 trigonal pyramid.

• 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: 1191110
• Report Number(s): mp-15336
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-O-Sc
Sc2Cu2O5
crystal structure