Materials Data on Ba2PtAu by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282802· OSTI ID:1282802

Ba2PtAu crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.39 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.51 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.49 Å. There are one shorter (3.41 Å) and two longer (3.44 Å) Ba–Au bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.34 Å) and one longer (3.40 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.34–3.51 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.48 Å. There are one shorter (3.41 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the fifth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. All Ba–Pt bond lengths are 3.40 Å. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. All Ba–Au bond lengths are 3.39 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.43–3.46 Å. There are two shorter (3.38 Å) and two longer (3.39 Å) Ba–Au bond lengths. In the ninth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are two shorter (3.39 Å) and two longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.39–3.47 Å. In the tenth Ba site, Ba is bonded in a 7-coordinate geometry to three Pt and four Au atoms. There are two shorter (3.32 Å) and one longer (3.41 Å) Ba–Pt bond lengths. There are a spread of Ba–Au bond distances ranging from 3.35–3.53 Å. In the eleventh Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.36–3.47 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. In the twelfth Ba site, Ba is bonded in a 7-coordinate geometry to four Pt and three Au atoms. There are a spread of Ba–Pt bond distances ranging from 3.35–3.48 Å. There are one shorter (3.42 Å) and two longer (3.45 Å) Ba–Au bond lengths. There are six inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.04 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the fifth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.03 Å. In the sixth Pt site, Pt is bonded in a 9-coordinate geometry to seven Ba and two equivalent Au atoms. Both Pt–Au bond lengths are 3.02 Å. There are six inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the third Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fourth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the fifth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms. In the sixth Au site, Au is bonded in a 9-coordinate geometry to seven Ba and two equivalent Pt atoms.

• 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: 1282802
• Report Number(s): mp-675690
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Au-Ba-Pt
Ba2PtAu
crystal structure