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Title: Materials Data on Y2Si2O7 by Materials Project

Abstract

Y2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.51 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 corners with four equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom.more » In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-17404
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; Y2Si2O7; O-Si-Y
OSTI Identifier:
1192492
DOI:
https://doi.org/10.17188/1192492

Citation Formats

The Materials Project. Materials Data on Y2Si2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192492.
The Materials Project. Materials Data on Y2Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192492
The Materials Project. 2020. "Materials Data on Y2Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192492. https://www.osti.gov/servlets/purl/1192492. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1192492,
title = {Materials Data on Y2Si2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent YO7 pentagonal bipyramids, corners with four SiO4 tetrahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.51 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 corners with four equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms.},
doi = {10.17188/1192492},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}