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Title: Materials Data on Fe3PH6PbSO14 by Materials Project

Abstract

Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in amore » single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-735523
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; Fe3PH6PbSO14; Fe-H-O-P-Pb-S
OSTI Identifier:
1287808
DOI:
10.17188/1287808

Citation Formats

The Materials Project. Materials Data on Fe3PH6PbSO14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287808.
The Materials Project. Materials Data on Fe3PH6PbSO14 by Materials Project. United States. doi:10.17188/1287808.
The Materials Project. 2020. "Materials Data on Fe3PH6PbSO14 by Materials Project". United States. doi:10.17188/1287808. https://www.osti.gov/servlets/purl/1287808. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1287808,
title = {Materials Data on Fe3PH6PbSO14 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe3PbPH6SO14 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one SO4 tetrahedra, and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with three equivalent PO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and faces with six equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.70–3.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+, one Pb2+, and one H1+ atom.},
doi = {10.17188/1287808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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