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Title: Materials Data on Tb4BClO7 by Materials Project

Abstract

Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging frommore » 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199026
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; Tb4BClO7; B-Cl-O-Tb
OSTI Identifier:
1753374
DOI:
https://doi.org/10.17188/1753374

Citation Formats

The Materials Project. Materials Data on Tb4BClO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753374.
The Materials Project. Materials Data on Tb4BClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1753374
The Materials Project. 2020. "Materials Data on Tb4BClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1753374. https://www.osti.gov/servlets/purl/1753374. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753374,
title = {Materials Data on Tb4BClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tb4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.23–2.36 Å. The Tb–Cl bond length is 3.16 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.29–2.44 Å. The Tb–Cl bond length is 3.01 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Tb–O bond distances ranging from 2.26–2.81 Å. The Tb–Cl bond length is 3.20 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Tb–O bond distances ranging from 2.22–2.37 Å. There are one shorter (2.96 Å) and one longer (3.20 Å) Tb–Cl bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Tb3+ atoms.},
doi = {10.17188/1753374},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}