Materials Data on Er3SiSe2O10F by Materials Project
Abstract
Er3SiSe2O10F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form distorted ErO6F pentagonal bipyramids that share a cornercorner with one ErO6F pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, edges with two equivalent ErO6F pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.47 Å. The Er–F bond length is 2.21 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and edges with two equivalent ErO6F pentagonal bipyramids. All Si–O bond lengths are 1.65 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+more »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-555942
- 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; Er3SiSe2O10F; Er-F-O-Se-Si
- OSTI Identifier:
- 1269072
- DOI:
- 10.17188/1269072
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Er3SiSe2O10F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269072.
Persson, Kristin, & Project, Materials. Materials Data on Er3SiSe2O10F by Materials Project. United States. doi:10.17188/1269072.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Er3SiSe2O10F by Materials Project". United States. doi:10.17188/1269072. https://www.osti.gov/servlets/purl/1269072. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269072,
title = {Materials Data on Er3SiSe2O10F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er3SiSe2O10F crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- and one F1- atom to form distorted ErO6F pentagonal bipyramids that share a cornercorner with one ErO6F pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, edges with two equivalent ErO6F pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.20–2.47 Å. The Er–F bond length is 2.21 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.40 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ErO6F pentagonal bipyramids and edges with two equivalent ErO6F pentagonal bipyramids. All Si–O bond lengths are 1.65 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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 equivalent Er3+ and one Se4+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Er3+ atoms.},
doi = {10.17188/1269072},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}