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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrSe2O5 by Materials Project

SrSe2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.74 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.87 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.86 Å. In the fourth 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 1.69–1.94 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one 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 in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSeO3 by Materials Project

SrSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.12 Å. Se4+ is bonded in a 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSeO4 by Materials Project

SrSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSeO3 by Materials Project

SrSeO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–3.10 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗