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Title: Materials Data on Rb5HfFe(MoO4)6 by Materials Project

Abstract

Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 2.91–3.48 Å. In the second 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 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two 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 HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ ismore » bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ 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 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-647350
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; Rb5HfFe(MoO4)6; Fe-Hf-Mo-O-Rb
OSTI Identifier:
1280704
DOI:
10.17188/1280704

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb5HfFe(MoO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280704.
Persson, Kristin, & Project, Materials. Materials Data on Rb5HfFe(MoO4)6 by Materials Project. United States. doi:10.17188/1280704.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb5HfFe(MoO4)6 by Materials Project". United States. doi:10.17188/1280704. https://www.osti.gov/servlets/purl/1280704. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1280704,
title = {Materials Data on Rb5HfFe(MoO4)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb5FeHf(MoO4)6 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 2.91–3.48 Å. In the second 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 2.87–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (3.08 Å) and three longer (3.28 Å) Rb–O bond lengths. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Hf–O bond lengths. There are two 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 HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Fe–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Hf4+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ 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 3-coordinate geometry to one Rb1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Mo6+ atom.},
doi = {10.17188/1280704},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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