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Title: Materials Data on Cs2YSi4O10F by Materials Project

Abstract

Cs2YSi4O10F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.15–3.46 Å. The Cs–F bond length is 3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.46 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. Y3+ is bonded to four O2- and two F1- atoms to form YO4F2 octahedra that share corners with two equivalent YO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Y–O bond distances ranging from 2.25–2.28 Å. Both Y–F bond lengths are 2.26 Å. There are fourmore » inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Y3+ atoms.« less

Publication Date:
Other Number(s):
mp-581114
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; Cs2YSi4O10F; Cs-F-O-Si-Y
OSTI Identifier:
1276812
DOI:
https://doi.org/10.17188/1276812

Citation Formats

The Materials Project. Materials Data on Cs2YSi4O10F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276812.
The Materials Project. Materials Data on Cs2YSi4O10F by Materials Project. United States. doi:https://doi.org/10.17188/1276812
The Materials Project. 2020. "Materials Data on Cs2YSi4O10F by Materials Project". United States. doi:https://doi.org/10.17188/1276812. https://www.osti.gov/servlets/purl/1276812. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276812,
title = {Materials Data on Cs2YSi4O10F by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2YSi4O10F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Cs–O bond distances ranging from 3.15–3.46 Å. The Cs–F bond length is 3.66 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.46 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Cs–O bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.56 Å. Y3+ is bonded to four O2- and two F1- atoms to form YO4F2 octahedra that share corners with two equivalent YO4F2 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Y–O bond distances ranging from 2.25–2.28 Å. Both Y–F bond lengths are 2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Cs1+ and two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Cs1+ and two equivalent Y3+ atoms.},
doi = {10.17188/1276812},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}