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Title: Materials Data on Nd2Ti4O11 by Materials Project

Abstract

Nd2Ti4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first 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 2.37–2.68 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 2.38–2.68 Å. In the third 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 2.37–2.69 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 2.37–2.68 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–Omore » bond distances ranging from 1.90–2.16 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-654139
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; Nd2Ti4O11; Nd-O-Ti
OSTI Identifier:
1281270
DOI:
10.17188/1281270

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2Ti4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281270.
Persson, Kristin, & Project, Materials. Materials Data on Nd2Ti4O11 by Materials Project. United States. doi:10.17188/1281270.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2Ti4O11 by Materials Project". United States. doi:10.17188/1281270. https://www.osti.gov/servlets/purl/1281270. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281270,
title = {Materials Data on Nd2Ti4O11 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2Ti4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nd3+ sites. In the first 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 2.37–2.68 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 2.38–2.68 Å. In the third 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 2.37–2.69 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 2.37–2.68 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.44 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.91–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Ti4+ atom.},
doi = {10.17188/1281270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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