Materials Data on Zn3Fe2Cu10(SnSe4)5 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754528· OSTI ID:1754528

Fe2Cu10Zn3(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.64 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Sn–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn 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: 1754528
• Report Number(s): mp-1216393
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-Se-Sn-Zn
Zn3Fe2Cu10(SnSe4)5
crystal structure