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Title: Materials Data on LaNb2ClO6 by Materials Project

Abstract

LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. There are one shorter (2.94 Å) and one longer (2.98 Å) La–Cl bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. The Nb–Cl bond length is 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometrymore » to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. Cl1- is bonded in a 7-coordinate geometry to two equivalent La3+ and one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-554475
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; LaNb2ClO6; Cl-La-Nb-O
OSTI Identifier:
1267916
DOI:
10.17188/1267916

Citation Formats

The Materials Project. Materials Data on LaNb2ClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267916.
The Materials Project. Materials Data on LaNb2ClO6 by Materials Project. United States. doi:10.17188/1267916.
The Materials Project. 2020. "Materials Data on LaNb2ClO6 by Materials Project". United States. doi:10.17188/1267916. https://www.osti.gov/servlets/purl/1267916. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1267916,
title = {Materials Data on LaNb2ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.31–2.73 Å. There are one shorter (2.94 Å) and one longer (2.98 Å) La–Cl bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent NbClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.97 Å) and four longer (2.02 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Nb–O bond distances ranging from 1.81–2.03 Å. The Nb–Cl bond length is 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one La3+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one Nb5+ atom. Cl1- is bonded in a 7-coordinate geometry to two equivalent La3+ and one Nb5+ atom.},
doi = {10.17188/1267916},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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