U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2InCuS5 by Materials Project
Abstract
Pr2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.18 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–74°. There are a spread of Cu–S bond distances ranging from 2.26–2.52 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SPr3In2 trigonal bipyramids that share corners with two equivalent SPr4Cu squaremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220176
- 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; Pr2InCuS5; Cu-In-Pr-S
- OSTI Identifier:
- 1716982
- DOI:
- https://doi.org/10.17188/1716982
Citation Formats
The Materials Project. Materials Data on Pr2InCuS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716982.
The Materials Project. Materials Data on Pr2InCuS5 by Materials Project. United States. doi:https://doi.org/10.17188/1716982
The Materials Project. 2020.
"Materials Data on Pr2InCuS5 by Materials Project". United States. doi:https://doi.org/10.17188/1716982. https://www.osti.gov/servlets/purl/1716982. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1716982,
title = {Materials Data on Pr2InCuS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2CuInS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.18 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–74°. There are a spread of Cu–S bond distances ranging from 2.26–2.52 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SPr3In2 trigonal bipyramids that share corners with two equivalent SPr4Cu square pyramids, corners with nine SPr3In2 trigonal bipyramids, edges with six SPr4In square pyramids, and an edgeedge with one SPr3In2 trigonal bipyramid. In the second S2- site, S2- is bonded to four Pr3+ and one Cu1+ atom to form distorted SPr4Cu square pyramids that share corners with four equivalent SPr4In square pyramids, corners with six SPr3In2 trigonal bipyramids, edges with four SPr4Cu square pyramids, and edges with three SPr3In2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Pr3+, three equivalent Cu1+, and one In3+ atom. In the fourth S2- site, S2- is bonded to four Pr3+ and one In3+ atom to form distorted SPr4In square pyramids that share corners with four equivalent SPr4Cu square pyramids, corners with two equivalent SPr3In2 trigonal bipyramids, edges with four SPr4Cu square pyramids, and edges with seven SPr3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent In3+ atoms to form distorted SPr3In2 trigonal bipyramids that share corners with six SPr4Cu square pyramids, corners with five equivalent SPr3In2 trigonal bipyramids, edges with four SPr4In square pyramids, and edges with five SPr3In2 trigonal bipyramids.},
doi = {10.17188/1716982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}