Materials Data on ZrTiAu by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757535· OSTI ID:1757535

ZrTiAu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Zr bond distances ranging from 3.29–3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are one shorter (3.21 Å) and two longer (3.38 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. There are two shorter (3.38 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. Both Zr–Zr bond lengths are 3.38 Å. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the fifth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are one shorter (3.29 Å) and one longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.21 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to four Zr, seven Ti, and five Au atoms. The Zr–Zr bond length is 3.39 Å. There are a spread of Zr–Ti bond distances ranging from 3.14–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.15–3.26 Å. In the eighth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Au atoms. There are a spread of Zr–Ti bond distances ranging from 3.05–3.25 Å. There are a spread of Zr–Au bond distances ranging from 3.05–3.34 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to six Zr and six Au atoms. There are four shorter (2.67 Å) and two longer (2.81 Å) Ti–Au bond lengths. In the second Ti site, Ti is bonded in a distorted water-like geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.69 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to six Zr and two equivalent Au atoms. Both Ti–Au bond lengths are 2.76 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to six Zr, four Ti, and two equivalent Au atoms. Both Au–Au bond lengths are 2.84 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to six Zr, two equivalent Ti, and four Au atoms. There are one shorter (2.71 Å) and one longer (2.88 Å) Au–Au 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: 1757535
• Report Number(s): mp-1215270
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ti-Zr
ZrTiAu
crystal structure