Title: Materials Data on MgFe4H42(S3O23)2 by Materials Project

Abstract

MgFe4H30(S3O20)2(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six water molecules and one MgFe4H30(S3O20)2 sheet oriented in the (0, 0, 1) direction. In the MgFe4H30(S3O20)2 sheet, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bondmore » geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two H and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one S atom. In the tenth O site, O is bonded in a bent 150 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 distorted trigonal planar geometry to two Fe and one H atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1200159

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; MgFe4H42(S3O23)2; Fe-H-Mg-O-S

OSTI Identifier:

1663718

DOI:

https://doi.org/10.17188/1663718