Materials Data on Pr9Ni24Sn49 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1710128· OSTI ID:1710128

Pr9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Pr–Ni bond distances ranging from 3.29–3.34 Å. There are a spread of Pr–Sn bond distances ranging from 3.32–3.65 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.30 Å) and two longer (3.31 Å) Pr–Ni bond lengths. There are a spread of Pr–Sn bond distances ranging from 3.32–3.68 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are a spread of Pr–Sn bond distances ranging from 3.35–3.64 Å. In the fourth Pr site, Pr is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.44–3.50 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.68 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.69 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.73 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.69 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.72 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.70 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.32 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn 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: 1710128
• Report Number(s): mp-1220833
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pr-Sn
Pr9Ni24Sn49
crystal structure