U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on In9Pb4Se17 by Materials Project
Abstract
In9Pb4Se17 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–Se bond distances ranging from 2.77–2.89 Å. In the second In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–Se bond distances ranging from 2.66–3.17 Å. In the third In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–Se bond distances ranging from 2.68–3.00 Å. In the fourth In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. In the fifth In+2.89+ site, In+2.89+ is bonded to six Se2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1213510
- 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; In9Pb4Se17; In-Pb-Se
- OSTI Identifier:
- 1672688
- DOI:
- https://doi.org/10.17188/1672688
Citation Formats
The Materials Project. Materials Data on In9Pb4Se17 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1672688.
The Materials Project. Materials Data on In9Pb4Se17 by Materials Project. United States. doi:https://doi.org/10.17188/1672688
The Materials Project. 2019.
"Materials Data on In9Pb4Se17 by Materials Project". United States. doi:https://doi.org/10.17188/1672688. https://www.osti.gov/servlets/purl/1672688. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672688,
title = {Materials Data on In9Pb4Se17 by Materials Project},
author = {The Materials Project},
abstractNote = {In9Pb4Se17 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of In–Se bond distances ranging from 2.77–2.89 Å. In the second In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of In–Se bond distances ranging from 2.66–3.17 Å. In the third In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of In–Se bond distances ranging from 2.68–3.00 Å. In the fourth In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of In–Se bond distances ranging from 2.75–2.88 Å. In the fifth In+2.89+ site, In+2.89+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.73 Å) and four longer (2.84 Å) In–Se bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.04–3.58 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.02–3.48 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded to five In+2.89+ and one Pb2+ atom to form distorted SeIn5Pb octahedra that share corners with two equivalent SeIn4Pb2 octahedra and edges with three SeIn5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four In+2.89+ atoms. In the sixth Se2- site, Se2- is bonded to four equivalent In+2.89+ and two equivalent Pb2+ atoms to form distorted SeIn4Pb2 octahedra that share corners with four equivalent SeIn5Pb octahedra and edges with four SeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one In+2.89+ and four Pb2+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two Pb2+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three In+2.89+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1672688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}