Title: Materials Data on Ba4Nd2Cu6NiO15 by Materials Project

Abstract

Ba4Nd2NiCu6O15 crystallizes in the orthorhombic Imm2 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 2.78–3.00 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 2.79–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.51 Å. Ni4+ is bonded tomore » five O2- atoms to form NiO5 square pyramids that share corners with four equivalent NiO5 square pyramids and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.04 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.12 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one NiO5 square pyramid, corners with four equivalent CuO5 trigonal bipyramids, and edges with four equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.17 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.18 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and four Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and four Cu2+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the eighth O2- site, O2- is bonded to four equivalent Ba2+, one Ni4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuNi octahedra. The corner-sharing octahedral tilt angles are 8°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.« less

Authors:

The Materials Project

Publication Date:

2020-06-05

Other Number(s):

mp-1228702

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; Ba4Nd2Cu6NiO15; Ba-Cu-Nd-Ni-O

OSTI Identifier:

1722065

DOI:

https://doi.org/10.17188/1722065