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Title: Materials Data on NdMoI4O15 by Materials Project

Abstract

NdMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–Imore » bond length is 1.81 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.43 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Nd and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1201702
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; NdMoI4O15; I-Mo-Nd-O
OSTI Identifier:
1732130
DOI:
https://doi.org/10.17188/1732130

Citation Formats

The Materials Project. Materials Data on NdMoI4O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732130.
The Materials Project. Materials Data on NdMoI4O15 by Materials Project. United States. doi:https://doi.org/10.17188/1732130
The Materials Project. 2020. "Materials Data on NdMoI4O15 by Materials Project". United States. doi:https://doi.org/10.17188/1732130. https://www.osti.gov/servlets/purl/1732130. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1732130,
title = {Materials Data on NdMoI4O15 by Materials Project},
author = {The Materials Project},
abstractNote = {NdMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.25 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Nd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one I atom. The O–I bond length is 1.82 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.43 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one Nd and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.},
doi = {10.17188/1732130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}