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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Se2O5 by Materials Project

Se2O5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Se2O5 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.62–1.94 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.76 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(Se2O5)2 by Materials Project

LiFe(Se2O5)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8Se2N2O5 by Materials Project

(NH4)2Se2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Se2O5 clusters. In each Se2O5 cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.87 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.91 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se2- atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se3(ClO4)2 by Materials Project

Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3Se4O5 by Materials Project

(Hg3Se2)(Se2O5) crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four selenium molecules and one Hg3Se2O5 framework. In the Hg3Se2O5 framework, there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.56–2.86 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.55–2.91 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the second Se1+ site, Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.89 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Se1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Se1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Hg2+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one Se1+ atom.

36 MATERIALS SCIENCE↗