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DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Fe–O bond distances ranging from 1.92–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.24 Å. In the sixth Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.42 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the ninth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four FeO6 octahedra and edges with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the eleventh Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Fe–H bond length is 1.98 Å. There are a spread of Fe–O bond distances ranging from 1.82–2.09 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the thirteenth Fe3+ site, Fe3+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Fe–H bond length is 1.90 Å. There are a spread of Fe–O bond distances ranging from 1.89–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.41 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two FeO5 trigonal bipyramids, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.70 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.53 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two Fe3+ and two O2- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded to three Fe3+ and one H1+ atom to form distorted corner-sharing OFe3H trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Fe3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a single-bond geometry to two Fe3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe8H10O17 by Materials Project

Fe8H10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–O bond distances ranging from 1.91–2.38 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Fe–O bond distances ranging from 1.97–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.25 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Fe3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to three Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom.

36 MATERIALS SCIENCE↗