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Title: Materials Data on Tb2(WO4)3 by Materials Project

Abstract

Tb2(WO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with seven WO4 tetrahedra and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent TbO7 pentagonal bipyramids. There is three shorter (1.81 Å) and one longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. All W–Omore » bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.« less

Publication Date:
Other Number(s):
mp-770342
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; Tb2(WO4)3; O-Tb-W
OSTI Identifier:
1299704
DOI:
10.17188/1299704

Citation Formats

The Materials Project. Materials Data on Tb2(WO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299704.
The Materials Project. Materials Data on Tb2(WO4)3 by Materials Project. United States. doi:10.17188/1299704.
The Materials Project. 2020. "Materials Data on Tb2(WO4)3 by Materials Project". United States. doi:10.17188/1299704. https://www.osti.gov/servlets/purl/1299704. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1299704,
title = {Materials Data on Tb2(WO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb2(WO4)3 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.46 Å. In the second Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with seven WO4 tetrahedra and an edgeedge with one TbO7 pentagonal bipyramid. There are a spread of Tb–O bond distances ranging from 2.25–2.47 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent TbO7 pentagonal bipyramids. There is three shorter (1.81 Å) and one longer (1.85 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share a cornercorner with one TbO7 pentagonal bipyramid. There are a spread of W–O bond distances ranging from 1.80–1.85 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent TbO7 pentagonal bipyramids. All W–O bond lengths are 1.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Tb3+ and one W6+ atom.},
doi = {10.17188/1299704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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