U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y2Si2O7 by Materials Project
Abstract
Y2Si2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.33–2.61 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with six SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.26 Å) and two longer (2.34 Å) Y–O bond lengths. 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 two equivalent YO8 hexagonal bipyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.63 Å) and one longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-561531
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Y2Si2O7; O-Si-Y
- OSTI Identifier:
- 1272131
- DOI:
- https://doi.org/10.17188/1272131
Citation Formats
The Materials Project. Materials Data on Y2Si2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272131.
The Materials Project. Materials Data on Y2Si2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1272131
The Materials Project. 2020.
"Materials Data on Y2Si2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1272131. https://www.osti.gov/servlets/purl/1272131. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272131,
title = {Materials Data on Y2Si2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Si2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.33–2.61 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with six SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.26 Å) and two longer (2.34 Å) Y–O bond lengths. 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 two equivalent YO8 hexagonal bipyramids, corners with two equivalent YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.63 Å) and one longer (1.66 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 YO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–61°. There is three shorter (1.63 Å) and one longer (1.67 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Y3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom.},
doi = {10.17188/1272131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}