Materials Data on ZrTiPt by Materials Project
PtTiZr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Pt atoms. There are a spread of Zr–Zr bond distances ranging from 3.23–3.29 Å. There are a spread of Zr–Ti bond distances ranging from 3.10–3.19 Å. There are a spread of Zr–Pt bond distances ranging from 2.96–3.31 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to three equivalent Zr and five Pt atoms. There are a spread of Zr–Pt bond distances ranging from 3.00–3.14 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Zr and six Pt atoms. There are a spread of Ti–Pt bond distances ranging from 2.63–2.71 Å. In the second Ti site, Ti is bonded in a distorted water-like geometry to two equivalent Zr and two equivalent Pt atoms. Both Ti–Pt bond lengths are 2.65 Å. In the third Ti site, Ti is bonded in a distorted water-like geometry to two equivalent Zr and two equivalent Pt atoms. Both Ti–Pt bond lengths are 2.65 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.84 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Pt atoms. There are one shorter (2.68 Å) and one longer (2.78 Å) Pt–Pt 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:
- 1696558
- Report Number(s):
- mp-1215259
- Country of Publication:
- United States
- Language:
- English
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