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Title: Materials Data on Ba5(Si2O7)2 by Materials Project

Abstract

Ba5(Si2O7)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.14 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are two shorter (2.72 Å) and eight longer (3.11 Å) Ba–O bond lengths. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Si atoms. In the second O site, O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom.

Publication Date:
Other Number(s):
mp-1199927
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; Ba5(Si2O7)2; Ba-O-Si
OSTI Identifier:
1687427
DOI:
https://doi.org/10.17188/1687427

Citation Formats

The Materials Project. Materials Data on Ba5(Si2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687427.
The Materials Project. Materials Data on Ba5(Si2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1687427
The Materials Project. 2020. "Materials Data on Ba5(Si2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1687427. https://www.osti.gov/servlets/purl/1687427. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1687427,
title = {Materials Data on Ba5(Si2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5(Si2O7)2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.14 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are two shorter (2.72 Å) and eight longer (3.11 Å) Ba–O bond lengths. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Si atoms. In the second O site, O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids. In the third O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom.},
doi = {10.17188/1687427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}