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DOE OSTI2020

Materials Data on SrO by Materials Project

SrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.60 Å. O2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO2 by Materials Project

SrO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted q4 geometry to ten equivalent O atoms. There are eight shorter (2.64 Å) and two longer (2.66 Å) Sr–O bond lengths. O is bonded to five equivalent Sr and one O atom to form a mixture of distorted edge, corner, and face-sharing OSr5O pentagonal pyramids. The O–O bond length is 1.51 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO by Materials Project

SrO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SrO6 pentagonal pyramids. All Sr–O bond lengths are 2.60 Å. O2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge, corner, and face-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO by Materials Project

SrO crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing SrO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.62 Å. O2- is bonded to five equivalent Sr2+ atoms to form a mixture of corner and edge-sharing OSr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr2O3 by Materials Project

Sr2O3 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent SrO6 octahedra. All Sr–O bond lengths are 3.24 Å. In the second Sr site, Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.29 Å. O is bonded in a linear geometry to six Sr atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule and one SrO8 ribbon oriented in the (1, 0, 0) direction. In the SrO8 ribbon, Sr is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO6 by Materials Project

SrO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO2 by Materials Project

SrO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded to eight O atoms to form distorted SrO8 hexagonal bipyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with four equivalent OSr4O square pyramids, edges with six equivalent SrO8 hexagonal bipyramids, and faces with two equivalent SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.45–2.81 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Sr and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to four equivalent Sr and one O atom to form distorted OSr4O square pyramids that share corners with four equivalent SrO8 hexagonal bipyramids, corners with eight equivalent OSr4O square pyramids, and edges with two equivalent OSr4O square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the tetragonal P4/mcc space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one SrO8 ribbon oriented in the (0, 0, 1) direction. In the SrO8 ribbon, Sr is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.66 Å. O is bonded in a bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.28 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO10 by Materials Project

SrO10 crystallizes in the tetragonal P4/mcc space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and two SrO8 sheets oriented in the (0, 0, 1) direction. In each SrO8 sheet, Sr is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. All Sr–O bond lengths are 2.64 Å. O is bonded in a distorted bent 120 degrees geometry to one Sr and one O atom. The O–O bond length is 1.28 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO6 by Materials Project

SrO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded in a water-like geometry to one Sr and one O atom. The O–O bond length is 1.29 Å.

36 MATERIALS SCIENCE↗