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Title: Materials Data on CaZrAl9BO18 by Materials Project

Abstract

CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.43 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalentmore » O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share corners with four OZrAl3 tetrahedra, corners with two equivalent OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, corners with three equivalent OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, a cornercorner with one OCaAl3 trigonal pyramid, edges with two equivalent OZrAl3 tetrahedra, and an edgeedge with one OCaAl3 trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-559642
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; CaZrAl9BO18; Al-B-Ca-O-Zr
OSTI Identifier:
1270962
DOI:
https://doi.org/10.17188/1270962

Citation Formats

The Materials Project. Materials Data on CaZrAl9BO18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270962.
The Materials Project. Materials Data on CaZrAl9BO18 by Materials Project. United States. doi:https://doi.org/10.17188/1270962
The Materials Project. 2020. "Materials Data on CaZrAl9BO18 by Materials Project". United States. doi:https://doi.org/10.17188/1270962. https://www.osti.gov/servlets/purl/1270962. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1270962,
title = {Materials Data on CaZrAl9BO18 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZrAl9BO18 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.43 Å) Ca–O bond lengths. Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. All Zr–O bond lengths are 2.15 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.84–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Al–O bond distances ranging from 1.87–2.11 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Al3+ atoms to form distorted OCaAl3 trigonal pyramids that share corners with four OZrAl3 tetrahedra, corners with two equivalent OCaAl3 trigonal pyramids, and an edgeedge with one OZrAl3 tetrahedra. In the fifth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, corners with three equivalent OCaAl3 trigonal pyramids, and edges with two equivalent OZrAl3 tetrahedra. In the sixth O2- site, O2- is bonded to one Zr4+ and three Al3+ atoms to form distorted OZrAl3 tetrahedra that share corners with four OZrAl3 tetrahedra, a cornercorner with one OCaAl3 trigonal pyramid, edges with two equivalent OZrAl3 tetrahedra, and an edgeedge with one OCaAl3 trigonal pyramid.},
doi = {10.17188/1270962},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}