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Title: Materials Data on Ca13Si10H12(O17F5)2 by Materials Project

Abstract

Ca13Si10H12(O17F5)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.61 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners withmore » two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Si4+ and three equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form distorted FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four equivalent FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second F1- site, F1- is bonded to six Ca2+ atoms to form a mixture of distorted face and corner-sharing FCa6 octahedra. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-703370
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; Ca13Si10H12(O17F5)2; Ca-F-H-O-Si
OSTI Identifier:
1285621
DOI:
10.17188/1285621

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca13Si10H12(O17F5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285621.
Persson, Kristin, & Project, Materials. Materials Data on Ca13Si10H12(O17F5)2 by Materials Project. United States. doi:10.17188/1285621.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca13Si10H12(O17F5)2 by Materials Project". United States. doi:10.17188/1285621. https://www.osti.gov/servlets/purl/1285621. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285621,
title = {Materials Data on Ca13Si10H12(O17F5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca13Si10H12(O17F5)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Ca–O bond lengths are 2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. There are a spread of Ca–F bond distances ranging from 2.34–2.48 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to five O2- and three F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. There are a spread of Ca–F bond distances ranging from 2.28–2.61 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Si4+ and three equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ca2+ atoms to form distorted FCa4 trigonal pyramids that share a cornercorner with one FCa6 octahedra, corners with four equivalent FCa4 trigonal pyramids, an edgeedge with one FCa4 trigonal pyramid, and a faceface with one FCa6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second F1- site, F1- is bonded to six Ca2+ atoms to form a mixture of distorted face and corner-sharing FCa6 octahedra. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.},
doi = {10.17188/1285621},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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