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Title: Materials Data on Ba3HfTa4O15 by Materials Project

Abstract

Ba3HfTa4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.96 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra, faces with two equivalent HfO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with sixmore » TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one HfO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Hf4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228378
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; Ba3HfTa4O15; Ba-Hf-O-Ta
OSTI Identifier:
1694605
DOI:
https://doi.org/10.17188/1694605

Citation Formats

The Materials Project. Materials Data on Ba3HfTa4O15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694605.
The Materials Project. Materials Data on Ba3HfTa4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1694605
The Materials Project. 2019. "Materials Data on Ba3HfTa4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1694605. https://www.osti.gov/servlets/purl/1694605. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1694605,
title = {Materials Data on Ba3HfTa4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3HfTa4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.96 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra, faces with two equivalent HfO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–46°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one HfO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.95–2.12 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one HfO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Hf4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Hf4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms.},
doi = {10.17188/1694605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}