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Title: Materials Data on Pr2Ti3(ClO4)2 by Materials Project

Abstract

Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ andmore » two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.« less

Publication Date:
Other Number(s):
mp-554363
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; Pr2Ti3(ClO4)2; Cl-O-Pr-Ti
OSTI Identifier:
1267871
DOI:
10.17188/1267871

Citation Formats

The Materials Project. Materials Data on Pr2Ti3(ClO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267871.
The Materials Project. Materials Data on Pr2Ti3(ClO4)2 by Materials Project. United States. doi:10.17188/1267871.
The Materials Project. 2020. "Materials Data on Pr2Ti3(ClO4)2 by Materials Project". United States. doi:10.17188/1267871. https://www.osti.gov/servlets/purl/1267871. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1267871,
title = {Materials Data on Pr2Ti3(ClO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.68 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Ti4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.},
doi = {10.17188/1267871},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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