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Title: Materials Data on ZrTiPd by Materials Project

Abstract

ZrTiPd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Zr bond distances ranging from 3.25–3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ti, and five Pd atoms. All Zr–Zr bond lengths are 3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.20 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Pd atoms. There are amore » spread of Ti–Pd bond distances ranging from 2.60–2.73 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and two equivalent Pd atoms. There are one shorter (2.56 Å) and one longer (2.81 Å) Ti–Ti bond lengths. Both Ti–Pd bond lengths are 2.68 Å. In the third Ti site, Ti is bonded to six Zr, four equivalent Ti, and two equivalent Pd atoms to form a mixture of distorted corner and edge-sharing TiZr6Ti4Pd2 cuboctahedra. Both Ti–Pd bond lengths are 2.70 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Pd atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Pd–Pd bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1215240
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrTiPd; Pd-Ti-Zr
OSTI Identifier:
1733137
DOI:
https://doi.org/10.17188/1733137

Citation Formats

The Materials Project. Materials Data on ZrTiPd by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1733137.
The Materials Project. Materials Data on ZrTiPd by Materials Project. United States. doi:https://doi.org/10.17188/1733137
The Materials Project. 2019. "Materials Data on ZrTiPd by Materials Project". United States. doi:https://doi.org/10.17188/1733137. https://www.osti.gov/servlets/purl/1733137. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1733137,
title = {Materials Data on ZrTiPd by Materials Project},
author = {The Materials Project},
abstractNote = {ZrTiPd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Zr bond distances ranging from 3.25–3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ti, and five Pd atoms. All Zr–Zr bond lengths are 3.31 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.20 Å. There are a spread of Zr–Pd bond distances ranging from 3.06–3.18 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pd atoms. There are a spread of Zr–Ti bond distances ranging from 3.07–3.19 Å. There are a spread of Zr–Pd bond distances ranging from 2.99–3.29 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.60–2.73 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and two equivalent Pd atoms. There are one shorter (2.56 Å) and one longer (2.81 Å) Ti–Ti bond lengths. Both Ti–Pd bond lengths are 2.68 Å. In the third Ti site, Ti is bonded to six Zr, four equivalent Ti, and two equivalent Pd atoms to form a mixture of distorted corner and edge-sharing TiZr6Ti4Pd2 cuboctahedra. Both Ti–Pd bond lengths are 2.70 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.79 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Pd atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Pd–Pd bond lengths.},
doi = {10.17188/1733137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}