Materials Data on Sm4FeS7 by Materials Project

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

DOI:https://doi.org/10.17188/1754288· OSTI ID:1754288

Sm4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.11 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.70–3.13 Å. In the third Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one FeS6 octahedra, corners with two equivalent SmS7 pentagonal bipyramids, an edgeedge with one FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Sm–S bond distances ranging from 2.71–3.11 Å. In the fourth Sm3+ site, Sm3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sm–S bond distances ranging from 2.64–2.67 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one SmS7 pentagonal bipyramid, an edgeedge with one SmS7 pentagonal bipyramid, faces with two equivalent FeS6 octahedra, and a faceface with one SmS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.48–2.69 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent Fe2+ atoms to form distorted SSm3Fe2 square pyramids that share corners with two equivalent SSm3Fe2 square pyramids, corners with three equivalent SSm4 tetrahedra, edges with four SSm3Fe2 square pyramids, and faces with two SSm3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sm3+ atoms. In the seventh S2- site, S2- is bonded to four Sm3+ atoms to form corner-sharing SSm4 tetrahedra.

• 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: 1754288
• Report Number(s): mp-1192911
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-S-Sm
Sm4FeS7
crystal structure