U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4Nd2Cu2O9 by Materials Project
Abstract
Ba4Nd2Cu2O9 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.97 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one CuO5 square pyramid, edges with three equivalent NdO7 hexagonal pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.29–2.53 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent CuO5 square pyramids, and edges with four equivalent NdO7 hexagonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+, two equivalent Nd3+, and one Cu2+ atom to form distorted OBa3Nd2Cu octahedra that share corners with ten OBa3Nd2Cu octahedra, a cornercorner with one OBa4 trigonal pyramid, edgesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-560766
- 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; Ba4Nd2Cu2O9; Ba-Cu-Nd-O
- OSTI Identifier:
- 1271642
- DOI:
- https://doi.org/10.17188/1271642
Citation Formats
The Materials Project. Materials Data on Ba4Nd2Cu2O9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1271642.
The Materials Project. Materials Data on Ba4Nd2Cu2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1271642
The Materials Project. 2020.
"Materials Data on Ba4Nd2Cu2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1271642. https://www.osti.gov/servlets/purl/1271642. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1271642,
title = {Materials Data on Ba4Nd2Cu2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4Nd2Cu2O9 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.97 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one CuO5 square pyramid, edges with three equivalent NdO7 hexagonal pyramids, and edges with four equivalent CuO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.29–2.53 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent CuO5 square pyramids, and edges with four equivalent NdO7 hexagonal pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.71 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+, two equivalent Nd3+, and one Cu2+ atom to form distorted OBa3Nd2Cu octahedra that share corners with ten OBa3Nd2Cu octahedra, a cornercorner with one OBa4 trigonal pyramid, edges with three equivalent OBa3Nd2Cu octahedra, an edgeedge with one OBa4 trigonal pyramid, and faces with two equivalent OBa2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form distorted OBa2Nd2Cu2 octahedra that share corners with eight OBa3Nd2Cu octahedra, corners with two equivalent OBa4 trigonal pyramids, an edgeedge with one OBa2Nd2Cu2 octahedra, and faces with four equivalent OBa3Nd2Cu octahedra. The corner-sharing octahedra tilt angles range from 6–64°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing OBa4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–71°.},
doi = {10.17188/1271642},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}