U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdCuPbC3O11 by Materials Project
Abstract
NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1200299
- 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; NdCuPbC3O11; C-Cu-Nd-O-Pb
- OSTI Identifier:
- 1674902
- DOI:
- https://doi.org/10.17188/1674902
Citation Formats
The Materials Project. Materials Data on NdCuPbC3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674902.
The Materials Project. Materials Data on NdCuPbC3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1674902
The Materials Project. 2020.
"Materials Data on NdCuPbC3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1674902. https://www.osti.gov/servlets/purl/1674902. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1674902,
title = {Materials Data on NdCuPbC3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {NdCuPbC3O11 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.90 Å. Cu3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.46 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.90 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Pb4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+, one Pb4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Cu3+, and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+, one Cu3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C4+ atom.},
doi = {10.17188/1674902},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}