Title: Materials Data on CeZr7O16 by Materials Project

Abstract

CeZr7O16 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.18–2.43 Å. There are seven 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 CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.34 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edgesmore » with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.34 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce4+ and two Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.« less

Authors:

The Materials Project

Publication Date:

2020-04-29

Other Number(s):

mp-752503

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; CeZr7O16; Ce-O-Zr

OSTI Identifier:

1288614

DOI:

https://doi.org/10.17188/1288614