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Title: Materials Data on NaNd3Ti2(SbO7)2 by Materials Project

Abstract

NaNd3Ti2(SbO7)2 crystallizes in the monoclinic P2/c 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 NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.77 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with twomore » equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.65 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 SbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. 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 SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, 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 NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the second Sb5+ site, 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 NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Nd3+ atoms to form corner-sharing ONaNd3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Sb5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-40484
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; NaNd3Ti2(SbO7)2; Na-Nd-O-Sb-Ti
OSTI Identifier:
1207795
DOI:
10.17188/1207795

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaNd3Ti2(SbO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207795.
Persson, Kristin, & Project, Materials. Materials Data on NaNd3Ti2(SbO7)2 by Materials Project. United States. doi:10.17188/1207795.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaNd3Ti2(SbO7)2 by Materials Project". United States. doi:10.17188/1207795. https://www.osti.gov/servlets/purl/1207795. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1207795,
title = {Materials Data on NaNd3Ti2(SbO7)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaNd3Ti2(SbO7)2 crystallizes in the monoclinic P2/c 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 NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.77 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with four NdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.27–2.65 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 SbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. 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 SbO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, 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 NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the second Sb5+ site, 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 NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Nd3+ atoms to form corner-sharing ONaNd3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Sb5+ atoms.},
doi = {10.17188/1207795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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