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Title: Materials Data on Pr30Ti24Se58I8O25 by Materials Project

Abstract

Pr30Ti24Se58O25I8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Se, two equivalent O, and one I atom. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. Both Pr–O bond lengths are 2.48 Å. The Pr–I bond length is 3.30 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Se and four equivalent O atoms. All Pr–Se bond lengths are 3.12 Å. All Pr–O bond lengths are 2.46 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to four Se and two equivalent O atoms. There are two shorter (2.47 Å) and two longer (3.04 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the second Ti site, Ti is bonded to five Se and one O atom to form a mixture of distorted face and corner-sharing TiSe5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.47 Å) and four longer (2.61 Å) Ti–Se bond lengths. The Ti–O bond length ismore » 2.11 Å. In the third Ti site, Ti is bonded in an octahedral geometry to six Se atoms. There are two shorter (2.59 Å) and four longer (2.62 Å) Ti–Se bond lengths. There are five inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to three equivalent Ti atoms. In the second Se site, Se is bonded in a distorted hexagonal planar geometry to three equivalent Pr and three equivalent Ti atoms. In the third Se site, Se is bonded in a 1-coordinate geometry to four equivalent Pr and one Ti atom. In the fourth Se site, Se is bonded to two equivalent Pr and two Ti atoms to form distorted SePr2Ti2 trigonal pyramids that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent SePr4Ti square pyramids, edges with two equivalent OPr3Ti tetrahedra, and an edgeedge with one SePr2Ti2 trigonal pyramid. In the fifth Se site, Se is bonded to four equivalent Pr and one Ti atom to form distorted SePr4Ti square pyramids that share corners with five equivalent SePr4Ti square pyramids, corners with four equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent OPr3Ti tetrahedra, and edges with four equivalent SePr2Ti2 trigonal pyramids. There are two inequivalent O sites. In the first O site, O is bonded to three Pr and one Ti atom to form OPr3Ti tetrahedra that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with two equivalent SePr2Ti2 trigonal pyramids, an edgeedge with one SePr4Ti square pyramid, edges with two equivalent OPr3Ti tetrahedra, and edges with two equivalent SePr2Ti2 trigonal pyramids. In the second O site, O is bonded in an octahedral geometry to six equivalent Ti atoms. I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-556938
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; Pr30Ti24Se58I8O25; I-O-Pr-Se-Ti
OSTI Identifier:
1269618
DOI:
https://doi.org/10.17188/1269618

Citation Formats

The Materials Project. Materials Data on Pr30Ti24Se58I8O25 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1269618.
The Materials Project. Materials Data on Pr30Ti24Se58I8O25 by Materials Project. United States. doi:https://doi.org/10.17188/1269618
The Materials Project. 2014. "Materials Data on Pr30Ti24Se58I8O25 by Materials Project". United States. doi:https://doi.org/10.17188/1269618. https://www.osti.gov/servlets/purl/1269618. Pub date:Sat Feb 22 00:00:00 EST 2014
@article{osti_1269618,
title = {Materials Data on Pr30Ti24Se58I8O25 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr30Ti24Se58O25I8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Se, two equivalent O, and one I atom. There are a spread of Pr–Se bond distances ranging from 3.02–3.25 Å. Both Pr–O bond lengths are 2.48 Å. The Pr–I bond length is 3.30 Å. In the second Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Se and four equivalent O atoms. All Pr–Se bond lengths are 3.12 Å. All Pr–O bond lengths are 2.46 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 2-coordinate geometry to four Se and two equivalent O atoms. There are two shorter (2.47 Å) and two longer (3.04 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the second Ti site, Ti is bonded to five Se and one O atom to form a mixture of distorted face and corner-sharing TiSe5O octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.47 Å) and four longer (2.61 Å) Ti–Se bond lengths. The Ti–O bond length is 2.11 Å. In the third Ti site, Ti is bonded in an octahedral geometry to six Se atoms. There are two shorter (2.59 Å) and four longer (2.62 Å) Ti–Se bond lengths. There are five inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to three equivalent Ti atoms. In the second Se site, Se is bonded in a distorted hexagonal planar geometry to three equivalent Pr and three equivalent Ti atoms. In the third Se site, Se is bonded in a 1-coordinate geometry to four equivalent Pr and one Ti atom. In the fourth Se site, Se is bonded to two equivalent Pr and two Ti atoms to form distorted SePr2Ti2 trigonal pyramids that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent SePr4Ti square pyramids, edges with two equivalent OPr3Ti tetrahedra, and an edgeedge with one SePr2Ti2 trigonal pyramid. In the fifth Se site, Se is bonded to four equivalent Pr and one Ti atom to form distorted SePr4Ti square pyramids that share corners with five equivalent SePr4Ti square pyramids, corners with four equivalent OPr3Ti tetrahedra, corners with four equivalent SePr2Ti2 trigonal pyramids, edges with two equivalent OPr3Ti tetrahedra, and edges with four equivalent SePr2Ti2 trigonal pyramids. There are two inequivalent O sites. In the first O site, O is bonded to three Pr and one Ti atom to form OPr3Ti tetrahedra that share corners with two equivalent SePr4Ti square pyramids, corners with two equivalent OPr3Ti tetrahedra, corners with two equivalent SePr2Ti2 trigonal pyramids, an edgeedge with one SePr4Ti square pyramid, edges with two equivalent OPr3Ti tetrahedra, and edges with two equivalent SePr2Ti2 trigonal pyramids. In the second O site, O is bonded in an octahedral geometry to six equivalent Ti atoms. I is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.},
doi = {10.17188/1269618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}