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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnSe2O5 by Materials Project

ZnSe2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.16 Å. 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 1.70–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO3 by Materials Project

ZnSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zn–O bond distances ranging from 2.08–2.28 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO3 by Materials Project

ZnSeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. 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 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Zn–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.66 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.40 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.32 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(Se2O7)2 by Materials Project

Zn3(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.50+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.29 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.27 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO5 by Materials Project

(ZnSeO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one ZnSeO4 framework. In the ZnSeO4 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.63–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO5 by Materials Project

ZnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO10 by Materials Project

ZnSeO10 crystallizes in the tetragonal P4_12_12 space group. The structure is one-dimensional and consists of two ZnSeO10 ribbons oriented in the (0, 0, 1) direction. Zn is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.86 Å) and two longer (2.37 Å) Zn–O bond lengths. Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.90 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the third O site, O is bonded in a distorted water-like geometry to one Zn and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a distorted water-like geometry to one Se and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗