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Title: Materials Data on K2Nd2Ti3O10 by Materials Project

Abstract

K2Nd2Ti3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. Nd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.77 Å. There are two 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 1.77–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and two Ti4+ atoms.more » In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223975
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; K2Nd2Ti3O10; K-Nd-O-Ti
OSTI Identifier:
1684342
DOI:
https://doi.org/10.17188/1684342

Citation Formats

The Materials Project. Materials Data on K2Nd2Ti3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684342.
The Materials Project. Materials Data on K2Nd2Ti3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1684342
The Materials Project. 2020. "Materials Data on K2Nd2Ti3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1684342. https://www.osti.gov/servlets/purl/1684342. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1684342,
title = {Materials Data on K2Nd2Ti3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Nd2Ti3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. Nd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.77 Å. There are two 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 1.77–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ti–O bond distances ranging from 1.89–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Nd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.},
doi = {10.17188/1684342},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}