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Title: Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project

Abstract

Ba3SrMg2(Si2O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are three 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 SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with onemore » SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-1228059
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; Ba3SrMg2(Si2O7)2; Ba-Mg-O-Si-Sr
OSTI Identifier:
1686520
DOI:
https://doi.org/10.17188/1686520

Citation Formats

The Materials Project. Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686520.
The Materials Project. Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1686520
The Materials Project. 2020. "Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1686520. https://www.osti.gov/servlets/purl/1686520. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1686520,
title = {Materials Data on Ba3SrMg2(Si2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3SrMg2(Si2O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.97 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are three 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 SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MgO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Sr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Sr2+, one Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one Si4+ atom.},
doi = {10.17188/1686520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}