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Title: Materials Data on Nd3Si2ClO8 by Materials Project

Abstract

Nd3Si2O8Cl 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 in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bondedmore » in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Nd3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559764
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; Nd3Si2ClO8; Cl-Nd-O-Si
OSTI Identifier:
1271032
DOI:
https://doi.org/10.17188/1271032

Citation Formats

The Materials Project. Materials Data on Nd3Si2ClO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271032.
The Materials Project. Materials Data on Nd3Si2ClO8 by Materials Project. United States. doi:https://doi.org/10.17188/1271032
The Materials Project. 2020. "Materials Data on Nd3Si2ClO8 by Materials Project". United States. doi:https://doi.org/10.17188/1271032. https://www.osti.gov/servlets/purl/1271032. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271032,
title = {Materials Data on Nd3Si2ClO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd3Si2O8Cl 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 in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Nd3+ atoms.},
doi = {10.17188/1271032},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}