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Title: Materials Data on Nd2As4O9 by Materials Project

Abstract

Nd2As4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.40–2.91 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 2.39–2.72 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.87 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. There aremore » nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555063
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; Nd2As4O9; As-Nd-O
OSTI Identifier:
1268602
DOI:
10.17188/1268602

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nd2As4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268602.
Persson, Kristin, & Project, Materials. Materials Data on Nd2As4O9 by Materials Project. United States. doi:10.17188/1268602.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nd2As4O9 by Materials Project". United States. doi:10.17188/1268602. https://www.osti.gov/servlets/purl/1268602. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1268602,
title = {Materials Data on Nd2As4O9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nd2As4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.40–2.91 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 2.39–2.72 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.88 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.87 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.76–1.93 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.75–1.90 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two As3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom.},
doi = {10.17188/1268602},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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