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Title: Materials Data on Ba3Dy2MoO9 by Materials Project

Abstract

Ba3Dy2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.14 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.33 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to sixmore » O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Dy–O bond distances ranging from 2.14–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and four longer (2.24 Å) Dy–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Dy3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Dy2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1228336
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; Ba3Dy2MoO9; Ba-Dy-Mo-O
OSTI Identifier:
1705794
DOI:
https://doi.org/10.17188/1705794

Citation Formats

The Materials Project. Materials Data on Ba3Dy2MoO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1705794.
The Materials Project. Materials Data on Ba3Dy2MoO9 by Materials Project. United States. doi:https://doi.org/10.17188/1705794
The Materials Project. 2019. "Materials Data on Ba3Dy2MoO9 by Materials Project". United States. doi:https://doi.org/10.17188/1705794. https://www.osti.gov/servlets/purl/1705794. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1705794,
title = {Materials Data on Ba3Dy2MoO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Dy2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.14 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five DyO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.14 Å. There are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.33 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Dy–O bond distances ranging from 2.14–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and four longer (2.24 Å) Dy–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six DyO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Dy3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Dy3+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Dy2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Dy3+, and one Mo6+ atom.},
doi = {10.17188/1705794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}