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Title: Materials Data on CaZr4O9 by Materials Project

Abstract

CaZr4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.07–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with onemore » ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–O bond distances ranging from 2.12–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO7 pentagonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four ZrO7 pentagonal bipyramids, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–O bond distances ranging from 2.10–2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.14–2.27 Å. In the ninth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and edges with five ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form OCaZr3 tetrahedra that share corners with eleven OCaZr3 tetrahedra and an edgeedge with one OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share corners with eight OZr4 tetrahedra and edges with four OCaZr3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the tenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form distorted OCaZr3 tetrahedra that share corners with ten OCaZr3 tetrahedra and edges with three OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share corners with nine OCaZr3 tetrahedra and edges with three OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-554190
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; CaZr4O9; Ca-O-Zr
OSTI Identifier:
1267786
DOI:
https://doi.org/10.17188/1267786

Citation Formats

The Materials Project. Materials Data on CaZr4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267786.
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The Materials Project. Materials Data on CaZr4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1267786
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The Materials Project. 2020. "Materials Data on CaZr4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1267786. https://www.osti.gov/servlets/purl/1267786. Pub date:Fri May 29 00:00:00 EDT 2020
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@article{osti_1267786,
title = {Materials Data on CaZr4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {CaZr4O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.07–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–O bond distances ranging from 2.12–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five ZrO7 pentagonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four ZrO7 pentagonal bipyramids, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with three ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–O bond distances ranging from 2.10–2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and edges with four ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.14–2.27 Å. In the ninth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, and edges with five ZrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form OCaZr3 tetrahedra that share corners with eleven OCaZr3 tetrahedra and an edgeedge with one OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share corners with eight OZr4 tetrahedra and edges with four OCaZr3 tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the tenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form distorted OCaZr3 tetrahedra that share corners with ten OCaZr3 tetrahedra and edges with three OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share corners with nine OCaZr3 tetrahedra and edges with three OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCaZr3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Zr4+ atoms to form a mixture of edge and corner-sharing OCaZr3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Zr4+ atoms.},
doi = {10.17188/1267786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1267786
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