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Title: Materials Data on Ca7NbSi4O17F by Materials Project

Abstract

Ca7NbSi4O17F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.30–2.46 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–F bond length is 2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. The Ca–F bond length is 2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging frommore » 2.32–2.93 Å. The Ca–F bond length is 2.33 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. The Ca–F bond length is 2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.28 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 corners with two CaO6 octahedra, corners with two equivalent NbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–67°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share a cornercorner with one OCa3Nb tetrahedra, corners with two equivalent FCa4 tetrahedra, and a cornercorner with one OCa3Nb trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. 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 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, a cornercorner with one OCa3Nb trigonal pyramid, and an edgeedge with one OCa3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share a cornercorner with one OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, an edgeedge with one OCa3Nb tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, and edges with two OCa3Nb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. F1- is bonded to four Ca2+ atoms to form distorted FCa4 tetrahedra that share corners with four OCa3Nb tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, and an edgeedge with one OCa3Nb trigonal pyramid.« less

Publication Date:
Other Number(s):
mp-542863
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; Ca7NbSi4O17F; Ca-F-Nb-O-Si
OSTI Identifier:
1266764
DOI:
https://doi.org/10.17188/1266764

Citation Formats

The Materials Project. Materials Data on Ca7NbSi4O17F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266764.
The Materials Project. Materials Data on Ca7NbSi4O17F by Materials Project. United States. doi:https://doi.org/10.17188/1266764
The Materials Project. 2020. "Materials Data on Ca7NbSi4O17F by Materials Project". United States. doi:https://doi.org/10.17188/1266764. https://www.osti.gov/servlets/purl/1266764. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266764,
title = {Materials Data on Ca7NbSi4O17F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca7NbSi4O17F crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.30–2.46 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–F bond length is 2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. The Ca–F bond length is 2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.93 Å. The Ca–F bond length is 2.33 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.88 Å. The Ca–F bond length is 2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.28 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 corners with two CaO6 octahedra, corners with two equivalent NbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–67°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share a cornercorner with one OCa3Nb tetrahedra, corners with two equivalent FCa4 tetrahedra, and a cornercorner with one OCa3Nb trigonal pyramid. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Nb5+, and one Si4+ atom. 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 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, a cornercorner with one OCa3Nb trigonal pyramid, and an edgeedge with one OCa3Nb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb trigonal pyramids that share a cornercorner with one OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, an edgeedge with one OCa3Nb tetrahedra, and an edgeedge with one FCa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted OCa3Nb tetrahedra that share a cornercorner with one OCa3Si tetrahedra, corners with two equivalent FCa4 tetrahedra, and edges with two OCa3Nb trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. F1- is bonded to four Ca2+ atoms to form distorted FCa4 tetrahedra that share corners with four OCa3Nb tetrahedra, corners with two equivalent OCa3Si trigonal pyramids, and an edgeedge with one OCa3Nb trigonal pyramid.},
doi = {10.17188/1266764},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}