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Title: Materials Data on SrZrSi2O7 by Materials Project

Abstract

SrZrSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.68 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In themore » second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Si4+ atom.« less

Publication Date:
Other Number(s):
mp-17468
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; SrZrSi2O7; O-Si-Sr-Zr
OSTI Identifier:
1192522
DOI:
https://doi.org/10.17188/1192522

Citation Formats

The Materials Project. Materials Data on SrZrSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192522.
The Materials Project. Materials Data on SrZrSi2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1192522
The Materials Project. 2020. "Materials Data on SrZrSi2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1192522. https://www.osti.gov/servlets/purl/1192522. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1192522,
title = {Materials Data on SrZrSi2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SrZrSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.68 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one Si4+ atom.},
doi = {10.17188/1192522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}