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Title: Materials Data on Pr6O11 by Materials Project

Abstract

Pr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.57 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.60 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.61 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the seventh Pr+3.67+ site, Pr+3.67+ is bonded tomore » seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.55 Å. In the eighth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.49 Å. In the ninth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.51 Å. In the tenth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the eleventh Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.53 Å. In the twelfth Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.40 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-8825
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; Pr6O11; crystal structure
OSTI Identifier:
1312754
DOI:
https://doi.org/10.17188/1312754

Citation Formats

Materials Data on Pr6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312754.
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Materials Data on Pr6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1312754
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2020. "Materials Data on Pr6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1312754. https://www.osti.gov/servlets/purl/1312754. Pub date:Wed Apr 29 04:00:00 UTC 2020
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@article{osti_1312754,
title = {Materials Data on Pr6O11 by Materials Project},
abstractNote = {Pr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.57 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.60 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.61 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the seventh Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.55 Å. In the eighth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.49 Å. In the ninth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.51 Å. In the tenth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the eleventh Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.53 Å. In the twelfth Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.40 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.},
doi = {10.17188/1312754},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1312754
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