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Title: Materials Data on Nd2Ti2O7 by Materials Project

Abstract

Nd2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eightmore » O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.34 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra.« less

Publication Date:
Other Number(s):
mp-12193
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; Nd2Ti2O7; Nd-O-Ti
OSTI Identifier:
1188647
DOI:
https://doi.org/10.17188/1188647

Citation Formats

The Materials Project. Materials Data on Nd2Ti2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188647.
The Materials Project. Materials Data on Nd2Ti2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1188647
The Materials Project. 2020. "Materials Data on Nd2Ti2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1188647. https://www.osti.gov/servlets/purl/1188647. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1188647,
title = {Materials Data on Nd2Ti2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.67 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.45 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.59 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.95 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.35 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of Ti–O bond distances ranging from 1.86–2.27 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of Ti–O bond distances ranging from 1.78–2.34 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.39 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with seven ONd2Ti2 tetrahedra and edges with three ONd3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with five ONd2Ti2 tetrahedra and edges with four ONd3Ti tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with nine ONd2Ti2 tetrahedra and an edgeedge with one ONd3Ti tetrahedra.},
doi = {10.17188/1188647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}