skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Sr7Zr(Si2O7)3 by Materials Project

Abstract

Sr7Zr(Si2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra. All Sr–O bond lengths are 2.56 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are three 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 SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra.more » The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555314
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; Sr7Zr(Si2O7)3; O-Si-Sr-Zr
OSTI Identifier:
1268749
DOI:
10.17188/1268749

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Sr7Zr(Si2O7)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268749.
Persson, Kristin, & Project, Materials. Materials Data on Sr7Zr(Si2O7)3 by Materials Project. United States. doi:10.17188/1268749.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Sr7Zr(Si2O7)3 by Materials Project". United States. doi:10.17188/1268749. https://www.osti.gov/servlets/purl/1268749. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1268749,
title = {Materials Data on Sr7Zr(Si2O7)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sr7Zr(Si2O7)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six SiO4 tetrahedra. All Sr–O bond lengths are 2.56 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.66 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. All Zr–O bond lengths are 2.11 Å. There are three 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 SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SrO6 octahedra, a cornercorner with one ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Sr2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OSr3Si tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1268749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: