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Title: Materials Data on Ti3PdO by Materials Project

Abstract

Ti3PdO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Pd and two equivalent O atoms. There are two shorter (2.71 Å) and two longer (3.18 Å) Ti–Pd bond lengths. Both Ti–O bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a linear geometry to four equivalent Pd and two equivalent O atoms. All Ti–Pd bond lengths are 2.86 Å. Both Ti–O bond lengths are 2.12 Å. Pd is bonded to twelve Ti atoms to form distorted PdTi12 cuboctahedra that share corners with twelve equivalent PdTi12 cuboctahedra, faces with six equivalent PdTi12 cuboctahedra, and faces with eight equivalent OTi6 octahedra. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and faces with eight equivalent PdTi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.

Publication Date:
Other Number(s):
mp-760414
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; Ti3PdO; O-Pd-Ti
OSTI Identifier:
1291631
DOI:
10.17188/1291631

Citation Formats

The Materials Project. Materials Data on Ti3PdO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291631.
The Materials Project. Materials Data on Ti3PdO by Materials Project. United States. doi:10.17188/1291631.
The Materials Project. 2020. "Materials Data on Ti3PdO by Materials Project". United States. doi:10.17188/1291631. https://www.osti.gov/servlets/purl/1291631. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1291631,
title = {Materials Data on Ti3PdO by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3PdO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Pd and two equivalent O atoms. There are two shorter (2.71 Å) and two longer (3.18 Å) Ti–Pd bond lengths. Both Ti–O bond lengths are 2.05 Å. In the second Ti site, Ti is bonded in a linear geometry to four equivalent Pd and two equivalent O atoms. All Ti–Pd bond lengths are 2.86 Å. Both Ti–O bond lengths are 2.12 Å. Pd is bonded to twelve Ti atoms to form distorted PdTi12 cuboctahedra that share corners with twelve equivalent PdTi12 cuboctahedra, faces with six equivalent PdTi12 cuboctahedra, and faces with eight equivalent OTi6 octahedra. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and faces with eight equivalent PdTi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.},
doi = {10.17188/1291631},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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