Materials Data on Eu2CuS3 by Materials Project

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

DOI:https://doi.org/10.17188/1697080· OSTI ID:1697080

Eu2CuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Eu+2.50+ sites. In the first Eu+2.50+ site, Eu+2.50+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with six equivalent EuS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent EuS6 octahedra, edges with two equivalent EuS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent EuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–69°. There are a spread of Eu–S bond distances ranging from 2.95–3.24 Å. In the second Eu+2.50+ site, Eu+2.50+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with two equivalent EuS6 octahedra, corners with six equivalent EuS7 pentagonal bipyramids, edges with two equivalent EuS6 octahedra, edges with four equivalent EuS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Eu–S bond distances ranging from 2.81–2.86 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent EuS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent EuS6 octahedra, and edges with three equivalent EuS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.30–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Eu+2.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded to four Eu+2.50+ and one Cu1+ atom to form distorted SEu4Cu square pyramids that share corners with four equivalent SEu4Cu2 octahedra, edges with three equivalent SEu4Cu2 octahedra, and edges with two equivalent SEu4Cu square pyramids. The corner-sharing octahedra tilt angles range from 49–81°. In the third S2- site, S2- is bonded to four Eu+2.50+ and two equivalent Cu1+ atoms to form distorted SEu4Cu2 octahedra that share corners with two equivalent SEu4Cu2 octahedra, corners with four equivalent SEu4Cu square pyramids, edges with two equivalent SEu4Cu2 octahedra, and edges with three equivalent SEu4Cu square pyramids. The corner-sharing octahedral tilt angles are 7°.

• 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: 1697080
• Report Number(s): mp-1192020
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Eu-S
Eu2CuS3
crystal structure