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Title: Materials Data on BaCa2Y6O12 by Materials Project

Abstract

BaCa2Y6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–77°. All Ca–O bond lengths are 2.51 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–76°. All Ca–O bond lengths are 2.49 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6more » pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.26–2.37 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Y3+ atoms to form distorted OBaY3 tetrahedra that share corners with seven OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and an edgeedge with one OCa2Y3 square pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with three equivalent OBaY3 tetrahedra, edges with six OCa2Y3 square pyramids, and an edgeedge with one OBaY3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and edges with six OCa2Y3 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1228139
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; BaCa2Y6O12; Ba-Ca-O-Y
OSTI Identifier:
1680391
DOI:
https://doi.org/10.17188/1680391

Citation Formats

The Materials Project. Materials Data on BaCa2Y6O12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680391.
The Materials Project. Materials Data on BaCa2Y6O12 by Materials Project. United States. doi:https://doi.org/10.17188/1680391
The Materials Project. 2019. "Materials Data on BaCa2Y6O12 by Materials Project". United States. doi:https://doi.org/10.17188/1680391. https://www.osti.gov/servlets/purl/1680391. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1680391,
title = {Materials Data on BaCa2Y6O12 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2Y6O12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.75 Å) and six longer (3.07 Å) Ba–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 23–77°. All Ca–O bond lengths are 2.51 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with twelve YO6 octahedra, edges with three equivalent YO6 octahedra, and faces with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 22–76°. All Ca–O bond lengths are 2.49 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.26–2.37 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four CaO6 pentagonal pyramids, edges with four YO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Y3+ atoms to form distorted OBaY3 tetrahedra that share corners with seven OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and an edgeedge with one OCa2Y3 square pyramid. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with three equivalent OBaY3 tetrahedra, edges with six OCa2Y3 square pyramids, and an edgeedge with one OBaY3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Y3+ atoms to form distorted OCa2Y3 square pyramids that share corners with four equivalent OCa2Y3 square pyramids, corners with four equivalent OBaY3 tetrahedra, and edges with six OCa2Y3 square pyramids.},
doi = {10.17188/1680391},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}