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Title: Materials Data on NbTl(BO3)2 by Materials Project

Abstract

NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.81–2.28 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one Tl1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+,more » one Tl1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, two equivalent Tl1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Tl1+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-559057
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; NbTl(BO3)2; B-Nb-O-Tl
OSTI Identifier:
1270648
DOI:
10.17188/1270648

Citation Formats

The Materials Project. Materials Data on NbTl(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270648.
The Materials Project. Materials Data on NbTl(BO3)2 by Materials Project. United States. doi:10.17188/1270648.
The Materials Project. 2020. "Materials Data on NbTl(BO3)2 by Materials Project". United States. doi:10.17188/1270648. https://www.osti.gov/servlets/purl/1270648. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270648,
title = {Materials Data on NbTl(BO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Nb–O bond distances ranging from 1.81–2.28 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.41 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+, one Tl1+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+, one Tl1+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, two equivalent Tl1+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Tl1+, and one B3+ atom.},
doi = {10.17188/1270648},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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