Materials Data on Eu6Ni20P13 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654216· OSTI ID:1654216

Eu6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 pentagonal pyramids that share corners with four equivalent EuP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent EuP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent EuP6 pentagonal pyramids. There are two shorter (2.93 Å) and four longer (2.98 Å) Eu–P bond lengths. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 pentagonal pyramids that share corners with four equivalent EuP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent EuP6 pentagonal pyramids, edges with seven NiP4 tetrahedra, and faces with two equivalent EuP6 pentagonal pyramids. There are a spread of Eu–P bond distances ranging from 2.90–2.99 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four EuP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one EuP6 pentagonal pyramid, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.13–2.38 Å. In the second Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.60 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.31 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six EuP6 pentagonal pyramids, corners with five NiP4 tetrahedra, edges with four EuP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four EuP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, edges with three EuP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.29–2.38 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six EuP6 pentagonal pyramids, corners with six NiP4 tetrahedra, edges with four EuP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four EuP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three EuP6 pentagonal pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.30–2.33 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+ and five Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Eu2+ and seven Ni+1.35+ 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: 1654216
• Report Number(s): mp-1212839
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Eu-Ni-P
Eu6Ni20P13
crystal structure