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Title: Materials Data on Sr10P6ClO24F by Materials Project

Abstract

Sr10P6O24ClF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. There are one shorter (3.02 Å) and one longer (3.19 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. The Sr–F bond length is 2.45 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr2+more » site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. The Sr–F bond length is 2.45 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. There are one shorter (3.04 Å) and one longer (3.22 Å) Sr–Cl bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. There are one shorter (3.04 Å) and one longer (3.22 Å) Sr–Cl bond lengths. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-705932
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; Sr10P6ClO24F; Cl-F-O-P-Sr
OSTI Identifier:
1286109
DOI:
10.17188/1286109

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr10P6ClO24F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286109.
Persson, Kristin, & Project, Materials. Materials Data on Sr10P6ClO24F by Materials Project. United States. doi:10.17188/1286109.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr10P6ClO24F by Materials Project". United States. doi:10.17188/1286109. https://www.osti.gov/servlets/purl/1286109. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1286109,
title = {Materials Data on Sr10P6ClO24F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr10P6O24ClF crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. There are one shorter (3.02 Å) and one longer (3.19 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. The Sr–F bond length is 2.45 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.01 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.45 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. The Sr–F bond length is 2.45 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. There are one shorter (3.04 Å) and one longer (3.22 Å) Sr–Cl bond lengths. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. There are one shorter (3.04 Å) and one longer (3.22 Å) Sr–Cl bond lengths. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one P5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Sr2+ atoms. F1- is bonded in a trigonal planar geometry to three Sr2+ atoms.},
doi = {10.17188/1286109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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