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Title: Materials Data on HfTl2Fe2(MoO4)6 by Materials Project

Abstract

HfFe2Tl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are four shorter (2.05 Å) and two longer (2.09 Å) Hf–O bond lengths. 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 HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 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, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra,more » corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with six MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Tl–O bond distances ranging from 3.06–3.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom.« less

Publication Date:
Other Number(s):
mp-1224453
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; HfTl2Fe2(MoO4)6; Fe-Hf-Mo-O-Tl
OSTI Identifier:
1677785
DOI:
https://doi.org/10.17188/1677785

Citation Formats

The Materials Project. Materials Data on HfTl2Fe2(MoO4)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677785.
The Materials Project. Materials Data on HfTl2Fe2(MoO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1677785
The Materials Project. 2020. "Materials Data on HfTl2Fe2(MoO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1677785. https://www.osti.gov/servlets/purl/1677785. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677785,
title = {Materials Data on HfTl2Fe2(MoO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {HfFe2Tl2(MoO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are four shorter (2.05 Å) and two longer (2.09 Å) Hf–O bond lengths. 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 HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 7–68°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 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, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–70°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 5–69°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 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 two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TlO6 octahedra and corners with six MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with two FeO6 octahedra, and corners with six MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Tl–O bond distances ranging from 3.06–3.18 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Fe3+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Tl1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Tl1+ atom.},
doi = {10.17188/1677785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}