Materials Data on La5Al15Cu2Au3 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1692849· OSTI ID:1692849

La5Au3Cu2Al15 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.42 Å. There are a spread of La–Al bond distances ranging from 3.24–3.48 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Cu and twelve Al atoms. All La–Cu bond lengths are 3.42 Å. There are a spread of La–Al bond distances ranging from 3.25–3.47 Å. In the third La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.43 Å. There are a spread of La–Al bond distances ranging from 3.26–3.58 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.43 Å. There are a spread of La–Al bond distances ranging from 3.25–3.58 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to four equivalent Au and twelve Al atoms. All La–Au bond lengths are 3.44 Å. There are a spread of La–Al bond distances ranging from 3.24–3.61 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.52 Å) and four longer (2.57 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.50 Å) and four longer (2.56 Å) Au–Al bond lengths. In the third Au site, Au is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.50 Å) and four longer (2.57 Å) Au–Al bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.43 Å) and four longer (2.51 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 5-coordinate geometry to four equivalent La and five Al atoms. There are one shorter (2.46 Å) and four longer (2.51 Å) Cu–Al bond lengths. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to four equivalent La, one Cu, and four equivalent Al atoms. All Al–Al bond lengths are 2.75 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the third Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the fourth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Au atom. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent La and one Cu atom. In the sixth Al site, Al is bonded in a distorted bent 120 degrees geometry to four La, two equivalent Cu, and two equivalent Al atoms. In the seventh Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Cu atoms. In the eighth Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au atoms. In the ninth Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au atoms. In the tenth Al site, Al is bonded in a distorted bent 120 degrees geometry to four La and two equivalent Au 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: 1692849
• Report Number(s): mp-1225911
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Au-Cu-La
La5Al15Cu2Au3
crystal structure