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Title: Materials Data on Tb3Si2Cl5O6 by Materials Project

Abstract

Tb3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two O2- and five Cl1- atoms to form distorted TbCl5O2 pentagonal bipyramids that share corners with four equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one TbCl2O6 hexagonal bipyramid, and edges with two equivalent TbCl5O2 pentagonal bipyramids. Both Tb–O bond lengths are 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–2.88 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted TbCl2O6 hexagonal bipyramids that share corners with four equivalent TbCl2O6 hexagonal bipyramids, edges with two equivalent TbCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.89 Å) Tb–O bond lengths. Both Tb–Cl bond lengths are 2.71 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TbCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–Omore » bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555097
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; Tb3Si2Cl5O6; Cl-O-Si-Tb
OSTI Identifier:
1268629
DOI:
10.17188/1268629

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Tb3Si2Cl5O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268629.
Persson, Kristin, & Project, Materials. Materials Data on Tb3Si2Cl5O6 by Materials Project. United States. doi:10.17188/1268629.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Tb3Si2Cl5O6 by Materials Project". United States. doi:10.17188/1268629. https://www.osti.gov/servlets/purl/1268629. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268629,
title = {Materials Data on Tb3Si2Cl5O6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Tb3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to two O2- and five Cl1- atoms to form distorted TbCl5O2 pentagonal bipyramids that share corners with four equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one TbCl2O6 hexagonal bipyramid, and edges with two equivalent TbCl5O2 pentagonal bipyramids. Both Tb–O bond lengths are 2.24 Å. There are a spread of Tb–Cl bond distances ranging from 2.67–2.88 Å. In the second Tb3+ site, Tb3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted TbCl2O6 hexagonal bipyramids that share corners with four equivalent TbCl2O6 hexagonal bipyramids, edges with two equivalent TbCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.37 Å) and two longer (2.89 Å) Tb–O bond lengths. Both Tb–Cl bond lengths are 2.71 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TbCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TbCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Tb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Tb3+ atoms.},
doi = {10.17188/1268629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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