U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on PrIn2Cu9 by Materials Project
Abstract
PrCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.12 Å) and eight longer (3.38 Å) Pr–Cu bond lengths. All Pr–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuPr2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuPr2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.55 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent Pr, eight Cu, and two equivalent In atoms to form distorted CuPr2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuPr2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.75 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent Pr, seven Cu, and three equivalent In atoms to form CuPr2In3Cu7 cuboctahedra that sharemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210043
- 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; PrIn2Cu9; Cu-In-Pr
- OSTI Identifier:
- 1679926
- DOI:
- https://doi.org/10.17188/1679926
Citation Formats
The Materials Project. Materials Data on PrIn2Cu9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1679926.
The Materials Project. Materials Data on PrIn2Cu9 by Materials Project. United States. doi:https://doi.org/10.17188/1679926
The Materials Project. 2020.
"Materials Data on PrIn2Cu9 by Materials Project". United States. doi:https://doi.org/10.17188/1679926. https://www.osti.gov/servlets/purl/1679926. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679926,
title = {Materials Data on PrIn2Cu9 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCu9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Cu and four equivalent In atoms. There are eight shorter (3.12 Å) and eight longer (3.38 Å) Pr–Cu bond lengths. All Pr–In bond lengths are 3.38 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu and four equivalent In atoms to form CuIn4Cu8 cuboctahedra that share corners with sixteen CuPr2In2Cu8 cuboctahedra, edges with two equivalent CuIn4Cu8 cuboctahedra, and faces with twenty CuPr2In3Cu7 cuboctahedra. There are four shorter (2.48 Å) and four longer (2.55 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.92 Å. In the second Cu site, Cu is bonded to two equivalent Pr, eight Cu, and two equivalent In atoms to form distorted CuPr2In2Cu8 cuboctahedra that share corners with twenty CuIn4Cu8 cuboctahedra, edges with six CuPr2In3Cu7 cuboctahedra, and faces with nineteen CuIn4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.56–2.75 Å. Both Cu–In bond lengths are 2.95 Å. In the third Cu site, Cu is bonded to two equivalent Pr, seven Cu, and three equivalent In atoms to form CuPr2In3Cu7 cuboctahedra that share corners with eighteen CuIn4Cu8 cuboctahedra, edges with nine CuPr2In2Cu8 cuboctahedra, and faces with twenty CuIn4Cu8 cuboctahedra. There are one shorter (2.49 Å) and one longer (2.55 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and two longer (2.87 Å) Cu–In bond lengths. In is bonded in a 6-coordinate geometry to two equivalent Pr, twelve Cu, and one In atom. The In–In bond length is 2.95 Å.},
doi = {10.17188/1679926},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}