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Title: Materials Data on Ba5Ca2Ta3O15 by Materials Project

Abstract

Ba5Ca2Ta3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with sixmore » TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ta–O bond lengths. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 1.92–2.31 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.15 Å) Ta–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the third O site, O is bonded to four equivalent Ba and two Ta atoms to form a mixture of distorted face and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the seventh O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Ta atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1228312
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; Ba5Ca2Ta3O15; Ba-Ca-O-Ta
OSTI Identifier:
1741913
DOI:
https://doi.org/10.17188/1741913

Citation Formats

The Materials Project. Materials Data on Ba5Ca2Ta3O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741913.
The Materials Project. Materials Data on Ba5Ca2Ta3O15 by Materials Project. United States. doi:https://doi.org/10.17188/1741913
The Materials Project. 2020. "Materials Data on Ba5Ca2Ta3O15 by Materials Project". United States. doi:https://doi.org/10.17188/1741913. https://www.osti.gov/servlets/purl/1741913. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1741913,
title = {Materials Data on Ba5Ca2Ta3O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Ca2Ta3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.00–3.11 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six TaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ta–O bond lengths. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Ta–O bond distances ranging from 1.92–2.31 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.15 Å) Ta–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the third O site, O is bonded to four equivalent Ba and two Ta atoms to form a mixture of distorted face and corner-sharing OBa4Ta2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Ta atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Ta atom. In the seventh O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Ta atoms.},
doi = {10.17188/1741913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}