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Title: Materials Data on NaDy3Ti2(SbO7)2 by Materials Project

Abstract

NaDy3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to formmore » TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and two equivalent Sb5+ atoms to form distorted ONaDySb2 tetrahedra that share corners with six ONaDySb2 tetrahedra and an edgeedge with one ONaDy3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONaDy3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1221081
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; NaDy3Ti2(SbO7)2; Dy-Na-O-Sb-Ti
OSTI Identifier:
1751072
DOI:
https://doi.org/10.17188/1751072

Citation Formats

The Materials Project. Materials Data on NaDy3Ti2(SbO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751072.
The Materials Project. Materials Data on NaDy3Ti2(SbO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1751072
The Materials Project. 2020. "Materials Data on NaDy3Ti2(SbO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1751072. https://www.osti.gov/servlets/purl/1751072. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751072,
title = {Materials Data on NaDy3Ti2(SbO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaDy3Ti2(SbO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with six DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.55 Å. In the second Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four DyO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.60 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four TiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and two equivalent Sb5+ atoms to form distorted ONaDySb2 tetrahedra that share corners with six ONaDySb2 tetrahedra and an edgeedge with one ONaDy3 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Dy3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded to one Na1+ and three Dy3+ atoms to form a mixture of edge and corner-sharing ONaDy3 tetrahedra.},
doi = {10.17188/1751072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}