Title: Materials Data on Ba10Pr4Y(CuO2)20 by Materials Project

Abstract

Ba10Pr4Y(CuO2)20 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.45 Å. There are seven inequivalent Cu+2.05+ sites. In the first Cu+2.05+ site, Cu+2.05+ is bonded in a square co-planar geometry to fourmore » O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the second Cu+2.05+ site, Cu+2.05+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. In the third Cu+2.05+ site, Cu+2.05+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.97 Å. In the fourth Cu+2.05+ site, Cu+2.05+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. In the fifth Cu+2.05+ site, Cu+2.05+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.29 Å) Cu–O bond lengths. In the sixth Cu+2.05+ site, Cu+2.05+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.26 Å) Cu–O bond lengths. In the seventh Cu+2.05+ site, Cu+2.05+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.98 Å) and one longer (2.26 Å) Cu–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.05+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.05+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.05+ atoms. Both O–Pr bond lengths are 2.51 Å. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.05+ atoms. Both O–Cu bond lengths are 1.98 Å. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.05+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.05+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.05+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the eighth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.05+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. The O–Cu bond length is 2.26 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.05+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.05+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.05+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Cu+2.05+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.05+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.05+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.05+ atoms. Both O–Pr bond lengths are 2.50 Å.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1229131

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Ba10Pr4Y(CuO2)20; Ba-Cu-O-Pr-Y

OSTI Identifier:

1753433

DOI:

https://doi.org/10.17188/1753433