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Title: Materials Data on NdB7IO15 by Materials Project

Abstract

NdB7O15I crystallizes in the monoclinic P2_1/c 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 2.23–2.67 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in amore » trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.« less

Publication Date:
Other Number(s):
mp-1199548
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; NdB7IO15; B-I-Nd-O
OSTI Identifier:
1744474
DOI:
https://doi.org/10.17188/1744474

Citation Formats

The Materials Project. Materials Data on NdB7IO15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744474.
The Materials Project. Materials Data on NdB7IO15 by Materials Project. United States. doi:https://doi.org/10.17188/1744474
The Materials Project. 2020. "Materials Data on NdB7IO15 by Materials Project". United States. doi:https://doi.org/10.17188/1744474. https://www.osti.gov/servlets/purl/1744474. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744474,
title = {Materials Data on NdB7IO15 by Materials Project},
author = {The Materials Project},
abstractNote = {NdB7O15I crystallizes in the monoclinic P2_1/c 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 2.23–2.67 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.},
doi = {10.17188/1744474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}