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

Title: Materials Data on Zr2TiSnO8 by Materials Project

Abstract

Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms tomore » form SnO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+, one Ti4+, and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-1215607
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; Zr2TiSnO8; O-Sn-Ti-Zr
OSTI Identifier:
1746943
DOI:
https://doi.org/10.17188/1746943

Citation Formats

The Materials Project. Materials Data on Zr2TiSnO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746943.
The Materials Project. Materials Data on Zr2TiSnO8 by Materials Project. United States. doi:https://doi.org/10.17188/1746943
The Materials Project. 2020. "Materials Data on Zr2TiSnO8 by Materials Project". United States. doi:https://doi.org/10.17188/1746943. https://www.osti.gov/servlets/purl/1746943. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1746943,
title = {Materials Data on Zr2TiSnO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2TiSnO8 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are four shorter (2.08 Å) and two longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–O bond distances ranging from 2.03–2.35 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent SnO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are two shorter (2.06 Å) and four longer (2.13 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zr4+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+, one Ti4+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+, one Ti4+, and one Sn4+ atom.},
doi = {10.17188/1746943},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}