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Title: Materials Data on Nd2TiO5 by Materials Project

Abstract

Nd2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent NdO7 hexagonal pyramids, edges with three equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.43–2.46 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three equivalent NdO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent NdO7 hexagonal pyramids, and edges withmore » two equivalent NdO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ONd3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd3Ti tetrahedra and edges with three ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with eight ONd3Ti tetrahedra and edges with three ONd4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-17904
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; Nd2TiO5; Nd-O-Ti
OSTI Identifier:
1192763
DOI:
https://doi.org/10.17188/1192763

Citation Formats

The Materials Project. Materials Data on Nd2TiO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192763.
The Materials Project. Materials Data on Nd2TiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1192763
The Materials Project. 2020. "Materials Data on Nd2TiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1192763. https://www.osti.gov/servlets/purl/1192763. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1192763,
title = {Materials Data on Nd2TiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent NdO7 hexagonal pyramids, edges with two equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent NdO7 hexagonal pyramids, edges with three equivalent NdO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.43–2.46 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with three equivalent NdO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent NdO7 hexagonal pyramids, and edges with two equivalent NdO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ONd3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with twelve ONd3Ti tetrahedra and edges with three ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to three Nd3+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with eight ONd3Ti tetrahedra and edges with three ONd4 tetrahedra.},
doi = {10.17188/1192763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}