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Title: Materials Data on NbBi4ClO8 by Materials Project

Abstract

Bi4NbO8Cl 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 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.38–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.49 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are eight inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-23630
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; NbBi4ClO8; Bi-Cl-Nb-O
OSTI Identifier:
1199627
DOI:
https://doi.org/10.17188/1199627

Citation Formats

The Materials Project. Materials Data on NbBi4ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199627.
The Materials Project. Materials Data on NbBi4ClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1199627
The Materials Project. 2020. "Materials Data on NbBi4ClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1199627. https://www.osti.gov/servlets/purl/1199627. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1199627,
title = {Materials Data on NbBi4ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Bi4NbO8Cl 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 31°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.33 Å. There are a spread of Bi–Cl bond distances ranging from 3.38–3.50 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.32 Å. There are a spread of Bi–Cl bond distances ranging from 3.39–3.49 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.},
doi = {10.17188/1199627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}