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Title: Materials Data on Y2Be2Fe(SiO5)2 by Materials Project

Abstract

Be2Y2Fe(SiO5)2 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.72 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to onemore » Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two equivalent Y3+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, two equivalent Y3+, and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-18959
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; Y2Be2Fe(SiO5)2; Be-Fe-O-Si-Y
OSTI Identifier:
1193734
DOI:
https://doi.org/10.17188/1193734

Citation Formats

The Materials Project. Materials Data on Y2Be2Fe(SiO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1193734.
The Materials Project. Materials Data on Y2Be2Fe(SiO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1193734
The Materials Project. 2020. "Materials Data on Y2Be2Fe(SiO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1193734. https://www.osti.gov/servlets/purl/1193734. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1193734,
title = {Materials Data on Y2Be2Fe(SiO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Be2Y2Fe(SiO5)2 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent SiO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Be–O bond distances ranging from 1.59–1.66 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.72 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent BeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Be2+, two equivalent Y3+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Y3+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, two equivalent Y3+, and one Si4+ atom.},
doi = {10.17188/1193734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}