U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr2AlNO3 by Materials Project
Abstract
Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Pr–N bond lengths are 2.67 Å. There are one shorter (2.42 Å) and four longer (2.67 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Pr–N bond length is 2.39 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Pr–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al–N bond length is 2.03 Å. There are four shorter (1.88 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Pr3+ and one Al3+ atom to form distorted NPr5Al octahedra that share a cornercorner with one OPr5Al octahedra, corners with four equivalent NPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalentmore »
- Publication Date:
- Other Number(s):
- mp-1025277
- 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; Al-N-O-Pr; Pr2AlNO3; crystal structure
- OSTI Identifier:
- 1355278
- DOI:
- https://doi.org/10.17188/1355278
Citation Formats
Materials Data on Pr2AlNO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1355278.
Materials Data on Pr2AlNO3 by Materials Project. United States. doi:https://doi.org/10.17188/1355278
2020.
"Materials Data on Pr2AlNO3 by Materials Project". United States. doi:https://doi.org/10.17188/1355278. https://www.osti.gov/servlets/purl/1355278. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1355278,
title = {Materials Data on Pr2AlNO3 by Materials Project},
abstractNote = {Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Pr–N bond lengths are 2.67 Å. There are one shorter (2.42 Å) and four longer (2.67 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Pr–N bond length is 2.39 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Pr–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al–N bond length is 2.03 Å. There are four shorter (1.88 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Pr3+ and one Al3+ atom to form distorted NPr5Al octahedra that share a cornercorner with one OPr5Al octahedra, corners with four equivalent NPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Pr3+ and one Al3+ atom to form distorted OPr5Al octahedra that share a cornercorner with one NPr5Al octahedra, corners with four equivalent OPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.},
doi = {10.17188/1355278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}