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Title: Materials Data on Pr2Ta2Cl2O7 by Materials Project

Abstract

Pr2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are one shorter (2.89 Å) and two longer (2.92 Å) Pr–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.

Publication Date:
Other Number(s):
mp-559702
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; Pr2Ta2Cl2O7; Cl-O-Pr-Ta
OSTI Identifier:
1270990
DOI:
https://doi.org/10.17188/1270990

Citation Formats

The Materials Project. Materials Data on Pr2Ta2Cl2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270990.
The Materials Project. Materials Data on Pr2Ta2Cl2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1270990
The Materials Project. 2020. "Materials Data on Pr2Ta2Cl2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1270990. https://www.osti.gov/servlets/purl/1270990. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270990,
title = {Materials Data on Pr2Ta2Cl2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are one shorter (2.89 Å) and two longer (2.92 Å) Pr–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.},
doi = {10.17188/1270990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}