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Title: Materials Data on Rb2TiFe2(MoO4)6 by Materials Project

Abstract

Rb2TiFe2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6more » octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1219881
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; Rb2TiFe2(MoO4)6; Fe-Mo-O-Rb-Ti
OSTI Identifier:
1738571
DOI:
https://doi.org/10.17188/1738571

Citation Formats

The Materials Project. Materials Data on Rb2TiFe2(MoO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738571.
The Materials Project. Materials Data on Rb2TiFe2(MoO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1738571
The Materials Project. 2020. "Materials Data on Rb2TiFe2(MoO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1738571. https://www.osti.gov/servlets/purl/1738571. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738571,
title = {Materials Data on Rb2TiFe2(MoO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb2TiFe2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.40 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 1.99–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Fe–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ti4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom.},
doi = {10.17188/1738571},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}