Materials Data on Eu9(Ni13P6)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1699878· OSTI ID:1699878

Eu9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Eu–Ni bond distances ranging from 2.95–3.16 Å. All Eu–P bond lengths are 3.07 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Eu–Ni bond distances ranging from 2.96–3.15 Å. All Eu–P bond lengths are 2.99 Å. In the third Eu site, Eu is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Eu–Ni bond distances ranging from 2.97–3.12 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Eu–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent P atoms. All Ni–P bond lengths are 2.31 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Eu and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.38 Å. In the third Ni site, Ni is bonded to four Eu and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiEu4P4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Eu, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Eu and eight Ni atoms. There are two shorter (2.38 Å) and two longer (2.52 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Eu, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the seventh Ni site, Ni is bonded to four Eu and four P atoms to form a mixture of distorted face, edge, and corner-sharing NiEu4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.36 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Eu, one Ni, and three P atoms. There are one shorter (2.23 Å) and two longer (2.34 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Eu and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Eu and five Ni 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: 1699878
• Report Number(s): mp-1213589
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Eu-Ni-P
Eu9(Ni13P6)2
crystal structure