U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrPrScO4 by Materials Project
Abstract
PrSrScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.88 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sc–O bond distances ranging from 2.03–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent Pr3+, and one Sc3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr4PrSc octahedra. The corner-sharing octahedral tilt angles are 15°.
- Publication Date:
- Other Number(s):
- mp-1217978
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Pr-Sc-Sr; SrPrScO4; crystal structure
- OSTI Identifier:
- 1705113
- DOI:
- https://doi.org/10.17188/1705113
Citation Formats
Materials Data on SrPrScO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705113.
Materials Data on SrPrScO4 by Materials Project. United States. doi:https://doi.org/10.17188/1705113
2020.
"Materials Data on SrPrScO4 by Materials Project". United States. doi:https://doi.org/10.17188/1705113. https://www.osti.gov/servlets/purl/1705113. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1705113,
title = {Materials Data on SrPrScO4 by Materials Project},
abstractNote = {PrSrScO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.88 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sc–O bond distances ranging from 2.03–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Sc3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, four equivalent Pr3+, and one Sc3+ atom. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Sc3+ atom to form a mixture of distorted edge and corner-sharing OSr4PrSc octahedra. The corner-sharing octahedral tilt angles are 15°.},
doi = {10.17188/1705113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}