Materials Data on ZrTiPd by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733137· OSTI ID:1733137

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1733137
• Report Number(s): mp-1215240
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pd-Ti-Zr
ZrTiPd
crystal structure