U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr5Cd5P6(O12F)2 by Materials Project
Abstract
Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. 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 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third 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 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth 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 2.42–2.94 Å. The Sr–F bond length is 2.45 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 2.41–2.92more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1218628
- 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; Sr5Cd5P6(O12F)2; Cd-F-O-P-Sr
- OSTI Identifier:
- 1714626
- DOI:
- https://doi.org/10.17188/1714626
Citation Formats
The Materials Project. Materials Data on Sr5Cd5P6(O12F)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1714626.
The Materials Project. Materials Data on Sr5Cd5P6(O12F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1714626
The Materials Project. 2020.
"Materials Data on Sr5Cd5P6(O12F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1714626. https://www.osti.gov/servlets/purl/1714626. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1714626,
title = {Materials Data on Sr5Cd5P6(O12F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Cd5P6(O12F)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.41–2.92 Å. The Sr–F bond length is 2.39 Å. 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 2.42–2.95 Å. The Sr–F bond length is 2.39 Å. In the third 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 2.41–2.95 Å. The Sr–F bond length is 2.38 Å. In the fourth 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 2.42–2.94 Å. The Sr–F bond length is 2.45 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 2.41–2.92 Å. The Sr–F bond length is 2.47 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Cd–O bond distances ranging from 2.31–2.51 Å. The Cd–F bond length is 2.27 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.41–2.52 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.40–2.46 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the second O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fourth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, two equivalent Cd2+, and one P5+ atom to form distorted edge-sharing OSrCd2P tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Cd2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Sr2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Sr2+ and one Cd2+ atom.},
doi = {10.17188/1714626},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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