Materials Data on Eu(BiS2)2 by Materials Project

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

DOI:https://doi.org/10.17188/1732437· OSTI ID:1732437

Eu(BiS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.54 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Bi–S bond distances ranging from 2.82–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Bi3+ atoms to form distorted SEu2Bi4 octahedra that share corners with four equivalent SEu2Bi3 square pyramids, corners with three equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi4 octahedra, edges with three equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Bi3+ atoms to form distorted SEu2Bi3 trigonal bipyramids that share corners with three equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 square pyramids, edges with three equivalent SEu2Bi4 octahedra, edges with two equivalent SEu2Bi3 square pyramids, and edges with two equivalent SEu2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–27°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Bi3+ atoms to form distorted SEu2Bi3 square pyramids that share corners with four equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi3 square pyramids, edges with two equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Bi3+ 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: 1732437
• Report Number(s): mp-1192923
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Eu-S
Eu(BiS2)2
crystal structure