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Title: Materials Data on Nd4MgSi4(C2O11)2 by Materials Project

Abstract

MgNd4Si4(C2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. There are two inequivalent Nd3+ sites. In the first 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 2.29–2.91 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 2.27–3.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. Theremore » are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.20 Å. In the third C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Si4+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Nd3+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-1211102
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; Nd4MgSi4(C2O11)2; C-Mg-Nd-O-Si
OSTI Identifier:
1651922
DOI:
https://doi.org/10.17188/1651922

Citation Formats

The Materials Project. Materials Data on Nd4MgSi4(C2O11)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651922.
The Materials Project. Materials Data on Nd4MgSi4(C2O11)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651922
The Materials Project. 2020. "Materials Data on Nd4MgSi4(C2O11)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651922. https://www.osti.gov/servlets/purl/1651922. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651922,
title = {Materials Data on Nd4MgSi4(C2O11)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNd4Si4(C2O11)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. There are two inequivalent Nd3+ sites. In the first 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 2.29–2.91 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 2.27–3.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.40 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.20 Å. In the third C+3.50+ site, C+3.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.28 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+, one Si4+, and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, two Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Nd3+ and one C+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Nd3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.50+ atom.},
doi = {10.17188/1651922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}