Materials Data on Rb4Fe8CuH6(Se8O25)2 by Materials Project

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

DOI:https://doi.org/10.17188/1693377· OSTI ID:1693377

Rb4Fe8CuH6(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 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.43 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.25 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.95–2.27 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 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 2.02–2.06 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 2.00–2.07 Å. Cu is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.59 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 1.72–1.77 Å. In the third Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.73 Å) and two longer (1.74 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 are a spread of Se–O bond distances ranging from 1.74–1.77 Å. 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 1.73–1.77 Å. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. 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 1.70–1.82 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 bent 120 degrees geometry to one Fe, one Cu, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Cu, 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 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 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, one H, 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 distorted bent 120 degrees 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 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 Cu 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 3-coordinate geometry to one Rb, one Fe, and one Se atom. In the twenty-second O site, O is bonded in a 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 water-like 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: 1693377
• Report Number(s): mp-1202454
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Fe-H-O-Rb-Se
Rb4Fe8CuH6(Se8O25)2
crystal structure