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Title: Materials Data on Rb9Fe7(PO4)10 by Materials Project

Abstract

Rb9Fe7(PO4)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.49 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.28 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bondmore » lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1205160
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; Rb9Fe7(PO4)10; Fe-O-P-Rb
OSTI Identifier:
1676982
DOI:
https://doi.org/10.17188/1676982

Citation Formats

The Materials Project. Materials Data on Rb9Fe7(PO4)10 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676982.
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The Materials Project. Materials Data on Rb9Fe7(PO4)10 by Materials Project. United States. doi:https://doi.org/10.17188/1676982
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The Materials Project. 2019. "Materials Data on Rb9Fe7(PO4)10 by Materials Project". United States. doi:https://doi.org/10.17188/1676982. https://www.osti.gov/servlets/purl/1676982. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1676982,
title = {Materials Data on Rb9Fe7(PO4)10 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb9Fe7(PO4)10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.56 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.64 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.49 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.28 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.90–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 23°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom.},
doi = {10.17188/1676982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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DOI: https://doi.org/10.17188/1676982
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