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Title: Materials Data on Pr2(SeO3)3 by Materials Project

Abstract

Pr2Se3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. In the second Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. In the third Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. In the fourth Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.78 Å. In the fifth Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. In the sixth Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.72 Å. There are nine inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bondedmore » in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the seventh Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. In the eighth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the ninth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.78 Å) Se–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-683974
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Pr2(SeO3)3; O-Pr-Se
OSTI Identifier:
1283826
DOI:
10.17188/1283826

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pr2(SeO3)3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1283826.
Persson, Kristin, & Project, Materials. Materials Data on Pr2(SeO3)3 by Materials Project. United States. doi:10.17188/1283826.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Pr2(SeO3)3 by Materials Project". United States. doi:10.17188/1283826. https://www.osti.gov/servlets/purl/1283826. Pub date:Wed Aug 20 00:00:00 EDT 2014
@article{osti_1283826,
title = {Materials Data on Pr2(SeO3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pr2Se3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. In the second Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. In the third Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.78 Å. In the fourth Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.78 Å. In the fifth Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. In the sixth Pr4+ site, Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.72 Å. There are nine inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the seventh Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.78 Å. In the eighth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the ninth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.78 Å) Se–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Pr4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one Se+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr4+ and one Se+3.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+3.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pr4+ and one Se+3.33+ atom.},
doi = {10.17188/1283826},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}

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