U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Er3Si3O10F by Materials Project
Abstract
Er3FO10Si3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.70 Å. The Er–F bond length is 2.28 Å. In the second Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form ErO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.45 Å. The Er–F bond length is 2.38 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.28–2.58 Å. The Er–F bond length is 2.23 Å. There are three 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 ErO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to fourmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-542038
- 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; Er3Si3O10F; Er-F-O-Si
- OSTI Identifier:
- 1266369
- DOI:
- https://doi.org/10.17188/1266369
Citation Formats
The Materials Project. Materials Data on Er3Si3O10F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266369.
The Materials Project. Materials Data on Er3Si3O10F by Materials Project. United States. doi:https://doi.org/10.17188/1266369
The Materials Project. 2020.
"Materials Data on Er3Si3O10F by Materials Project". United States. doi:https://doi.org/10.17188/1266369. https://www.osti.gov/servlets/purl/1266369. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266369,
title = {Materials Data on Er3Si3O10F by Materials Project},
author = {The Materials Project},
abstractNote = {Er3FO10Si3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.70 Å. The Er–F bond length is 2.28 Å. In the second Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form ErO6F pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.21–2.45 Å. The Er–F bond length is 2.38 Å. In the third Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.28–2.58 Å. The Er–F bond length is 2.23 Å. There are three 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 ErO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Er3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to three Er3+ atoms.},
doi = {10.17188/1266369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}