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Title: Materials Data on YMg4(SiO3)4 by Materials Project

Abstract

Mg4Y(SiO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.34 Å) and four longer (2.55 Å) Y–O bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.40 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.72 Å. In the third Si site, Si is bondedmore » in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to two equivalent Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Y and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a water-like geometry to one Mg and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Y, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Y, and one Si atom. In the sixth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1208651
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; YMg4(SiO3)4; Mg-O-Si-Y
OSTI Identifier:
1662585
DOI:
https://doi.org/10.17188/1662585

Citation Formats

The Materials Project. Materials Data on YMg4(SiO3)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662585.
The Materials Project. Materials Data on YMg4(SiO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1662585
The Materials Project. 2019. "Materials Data on YMg4(SiO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1662585. https://www.osti.gov/servlets/purl/1662585. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662585,
title = {Materials Data on YMg4(SiO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg4Y(SiO3)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the second Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.16 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.34 Å) and four longer (2.55 Å) Y–O bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.40 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded in a linear geometry to two equivalent O atoms. Both Si–O bond lengths are 1.72 Å. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to two equivalent Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Y and one O atom. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a water-like geometry to one Mg and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Y, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Y, and one Si atom. In the sixth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids.},
doi = {10.17188/1662585},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}