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Title: Materials Data on FeBiPPbO7 by Materials Project

Abstract

FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded inmore » a 4-coordinate geometry to one Fe2+, two equivalent Pb4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Fe2+, one Pb4+, and two equivalent Bi3+ atoms to form distorted corner-sharing OFeBi2Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1225376
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; FeBiPPbO7; Bi-Fe-O-P-Pb
OSTI Identifier:
1751770
DOI:
https://doi.org/10.17188/1751770

Citation Formats

The Materials Project. Materials Data on FeBiPPbO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751770.
The Materials Project. Materials Data on FeBiPPbO7 by Materials Project. United States. doi:https://doi.org/10.17188/1751770
The Materials Project. 2020. "Materials Data on FeBiPPbO7 by Materials Project". United States. doi:https://doi.org/10.17188/1751770. https://www.osti.gov/servlets/purl/1751770. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1751770,
title = {Materials Data on FeBiPPbO7 by Materials Project},
author = {The Materials Project},
abstractNote = {FePbBiPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with two equivalent FeO6 pentagonal pyramids, corners with two equivalent PO4 tetrahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–2.76 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one FeO6 pentagonal pyramid, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 pentagonal pyramids, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 pentagonal pyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Fe2+, two equivalent Pb4+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Fe2+, one Pb4+, and two equivalent Bi3+ atoms to form distorted corner-sharing OFeBi2Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one Pb4+, and one P5+ atom.},
doi = {10.17188/1751770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}