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Title: Materials Data on Tm4BClO7 by Materials Project

Abstract

Tm4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.32 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.34 Å. The Tm–Cl bond length is 2.93 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.18–2.32 Å. The Tm–Cl bond length is 2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distortedmore » edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.« less

Publication Date:
Other Number(s):
mp-1202632
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; Tm4BClO7; B-Cl-O-Tm
OSTI Identifier:
1742144
DOI:
https://doi.org/10.17188/1742144

Citation Formats

The Materials Project. Materials Data on Tm4BClO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742144.
The Materials Project. Materials Data on Tm4BClO7 by Materials Project. United States. doi:https://doi.org/10.17188/1742144
The Materials Project. 2020. "Materials Data on Tm4BClO7 by Materials Project". United States. doi:https://doi.org/10.17188/1742144. https://www.osti.gov/servlets/purl/1742144. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1742144,
title = {Materials Data on Tm4BClO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Tm4BO7Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.32 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.23–2.34 Å. The Tm–Cl bond length is 2.93 Å. In the third Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.23–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Tm–O bond distances ranging from 2.18–2.32 Å. The Tm–Cl bond length is 2.84 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the second O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Tm3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tm3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the sixth O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tm3+ atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to two Tm3+ atoms.},
doi = {10.17188/1742144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}