Materials Data on MgFe4(S3O23)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727720· OSTI ID:1727720

MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (-1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.48 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–2.01 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.

• 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: 1727720
• Report Number(s): mp-1201359
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mg-O-S
MgFe4(S3O23)2
crystal structure