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Title: Materials Data on FeBi2PO8 by Materials Project

Abstract

FeBi2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi4+ atom.

Publication Date:
Other Number(s):
mp-1190874
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; FeBi2PO8; Bi-Fe-O-P
OSTI Identifier:
1757593
DOI:
https://doi.org/10.17188/1757593

Citation Formats

The Materials Project. Materials Data on FeBi2PO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757593.
The Materials Project. Materials Data on FeBi2PO8 by Materials Project. United States. doi:https://doi.org/10.17188/1757593
The Materials Project. 2020. "Materials Data on FeBi2PO8 by Materials Project". United States. doi:https://doi.org/10.17188/1757593. https://www.osti.gov/servlets/purl/1757593. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757593,
title = {Materials Data on FeBi2PO8 by Materials Project},
author = {The Materials Project},
abstractNote = {FeBi2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi4+ atom.},
doi = {10.17188/1757593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}