U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er2PbS4 by Materials Project
Abstract
Er2PbS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–S bond distances ranging from 2.68–2.75 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.71–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the fifth Er3+ site, Er3+ is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1225956
- 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; Er2PbS4; Er-Pb-S
- OSTI Identifier:
- 1706935
- DOI:
- https://doi.org/10.17188/1706935
Citation Formats
The Materials Project. Materials Data on Er2PbS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1706935.
The Materials Project. Materials Data on Er2PbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1706935
The Materials Project. 2020.
"Materials Data on Er2PbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1706935. https://www.osti.gov/servlets/purl/1706935. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1706935,
title = {Materials Data on Er2PbS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2PbS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Er–S bond distances ranging from 2.70–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–S bond distances ranging from 2.68–2.75 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.71–2.75 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Er–S bond distances ranging from 2.69–2.77 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.03–3.52 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Er3+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Er3+ and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1706935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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