Materials Data on BaSrY4(CuO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1741736· OSTI ID:1741736

BaSrY4(CuO5)2 crystallizes in the orthorhombic Pmc2_1 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 2.60–3.29 Å. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.30–2.38 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with four equivalent YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, edges with two equivalent CuO5 square pyramids, a faceface with one YO7 pentagonal bipyramid, and a faceface with one CuO5 square pyramid. There are a spread of Y–O bond distances ranging from 2.32–2.37 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with five CuO5 square pyramids, edges with five YO7 pentagonal bipyramids, an edgeedge with one CuO5 square pyramid, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five YO7 pentagonal bipyramids, edges with three YO7 pentagonal bipyramids, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.99–2.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, two Y3+, and one Cu2+ atom to form distorted OBaSr2Y2Cu octahedra that share corners with two equivalent OBaSr2Y2Cu octahedra and edges with two equivalent OBa2SrY2Cu octahedra. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, two Y3+, and one Cu2+ atom to form distorted OBa2SrY2Cu octahedra that share corners with two equivalent OBa2SrY2Cu octahedra and edges with two equivalent OBaSr2Y2Cu octahedra. The corner-sharing octahedral tilt angles are 2°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, three Y3+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three Y3+, and one Cu2+ atom.

• 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: 1741736
• Report Number(s): mp-1227594
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Cu-O-Sr-Y
BaSrY4(CuO5)2
crystal structure