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Title: Materials Data on CsFe5(MoO4)7 by Materials Project

Abstract

CsFe5(MoO4)7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.55 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range frommore » 15–55°. There are a spread of Mo–O bond distances ranging from 1.73–1.88 Å. There are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196710
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; CsFe5(MoO4)7; Cs-Fe-Mo-O
OSTI Identifier:
1740610
DOI:
https://doi.org/10.17188/1740610

Citation Formats

The Materials Project. Materials Data on CsFe5(MoO4)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740610.
The Materials Project. Materials Data on CsFe5(MoO4)7 by Materials Project. United States. doi:https://doi.org/10.17188/1740610
The Materials Project. 2020. "Materials Data on CsFe5(MoO4)7 by Materials Project". United States. doi:https://doi.org/10.17188/1740610. https://www.osti.gov/servlets/purl/1740610. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740610,
title = {Materials Data on CsFe5(MoO4)7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsFe5(MoO4)7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.55 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Mo–O bond distances ranging from 1.73–1.88 Å. There are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Fe+2.60+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Fe+2.60+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe+2.60+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe+2.60+ atom.},
doi = {10.17188/1740610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}