Materials Data on Rb4MgFe8H6(Se8O25)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1705294· OSTI ID:1705294

Rb4MgFe8H6(Se8O25)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to one Se and nine O atoms. The Rb–Se bond length is 3.83 Å. There are a spread of Rb–O bond distances ranging from 3.01–3.51 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.13 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.00–2.34 Å. There are four 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 MgO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are three 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 1.01 Å. In the second 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 third 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 eight inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the fourth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.72 Å) and one longer (1.75 Å) Se–O bond length. In the fifth Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.74 Å) and one longer (1.77 Å) Se–O bond length. In the sixth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to one Rb and three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. In the eighth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.81 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Fe, and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Fe, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Fe, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Rb, one Fe, and one Se atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Fe and one Se atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Se atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Fe, and one Se atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one Se atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one Se atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Fe, and one Se atom. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one H, and one Se atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H 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: 1705294
• Report Number(s): mp-1197601
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-H-Mg-O-Rb-Se
Rb4MgFe8H6(Se8O25)2
crystal structure