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Title: Materials Data on NbBi2O5F by Materials Project

Abstract

Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometrymore » to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.« less

Publication Date:
Other Number(s):
mp-1220571
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; NbBi2O5F; Bi-F-Nb-O
OSTI Identifier:
1747067
DOI:
https://doi.org/10.17188/1747067

Citation Formats

The Materials Project. Materials Data on NbBi2O5F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747067.
The Materials Project. Materials Data on NbBi2O5F by Materials Project. United States. doi:https://doi.org/10.17188/1747067
The Materials Project. 2020. "Materials Data on NbBi2O5F by Materials Project". United States. doi:https://doi.org/10.17188/1747067. https://www.osti.gov/servlets/purl/1747067. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747067,
title = {Materials Data on NbBi2O5F by Materials Project},
author = {The Materials Project},
abstractNote = {Bi2NbO5F crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nb5+ is bonded to five O2- and one F1- atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Nb–O bond distances ranging from 1.89–2.03 Å. The Nb–F bond length is 2.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. The Bi–F bond length is 2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.28–2.47 Å. The Bi–F bond length is 2.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. F1- is bonded in a 1-coordinate geometry to one Nb5+ and two Bi3+ atoms.},
doi = {10.17188/1747067},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}