Materials Data on Pr6Si3Ni2 by Materials Project

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

DOI:https://doi.org/10.17188/1683233· OSTI ID:1683233

Pr6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.15 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.19 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.20 Å. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.02 Å) and two longer (3.16 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.05 Å) and two longer (3.13 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.19 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. All Pr–Si bond lengths are 3.18 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.26 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.22 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.30 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.17 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.29 Å. In the tenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.35 Å. There are three shorter (3.15 Å) and two longer (3.22 Å) Pr–Si bond lengths. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.32 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.14 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are two shorter (3.09 Å) and one longer (3.24 Å) Pr–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 Pr 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 Pr 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 Pr and one Si atom. The Ni–Si bond length is 2.46 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Pr 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: 1683233
• Report Number(s): mp-1220056
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ni-Pr-Si
Pr6Si3Ni2
crystal structure