Materials Data on La6Si3Ni2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1686039· OSTI ID:1686039

La6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.95 Å. There are one shorter (3.16 Å) and two longer (3.18 Å) La–Si bond lengths. In the second La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are one shorter (2.98 Å) and two longer (2.99 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.22 Å. In the third La site, La is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.96 Å) and one longer (3.04 Å) La–Ni bond lengths. Both La–Si bond lengths are 3.23 Å. In the fourth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.96 Å) and two longer (3.16 Å) La–Ni bond lengths. The La–Si bond length is 3.14 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.01 Å) and two longer (3.13 Å) La–Ni bond lengths. The La–Si bond length is 3.12 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both La–Ni bond lengths are 2.97 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) La–Si bond lengths. In the seventh La site, La is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of La–Si bond distances ranging from 3.09–3.24 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.16 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The La–Ni bond length is 3.14 Å. There are a spread of La–Si bond distances ranging from 3.12–3.28 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.29 Å. There are a spread of La–Si bond distances ranging from 3.13–3.22 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both La–Ni bond lengths are 3.19 Å. There are a spread of La–Si bond distances ranging from 3.13–3.31 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.16 Å) and two longer (3.29 Å) La–Ni bond lengths. There are two shorter (3.06 Å) and one longer (3.19 Å) La–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six La and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight La and one Si atom. The Ni–Si bond length is 2.44 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six La and three Si atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six La, two Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight La and one Si atom.

• 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: 1686039
• Report Number(s): mp-1223674
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Ni-Si
La6Si3Ni2
crystal structure