Materials Data on BaLu2CuO5 by Materials Project
Lu2BaCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.27 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with four equivalent LuO7 pentagonal bipyramids, edges with three equivalent LuO7 pentagonal bipyramids, edges with two equivalent CuO5 trigonal bipyramids, a faceface with one LuO7 pentagonal bipyramid, and a faceface with one CuO5 trigonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.24–2.35 Å. In the second Lu3+ site, Lu3+ is bonded to seven O2- atoms to form distorted LuO7 pentagonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids, edges with five LuO7 pentagonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Lu–O bond distances ranging from 2.21–2.35 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent LuO7 pentagonal bipyramids, edges with three LuO7 pentagonal bipyramids, and a faceface with one LuO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two Lu3+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa3Lu2Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Lu3+, and one Cu2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262406
- Report Number(s):
- mp-505268
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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