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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrSO4 by Materials Project

SrSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.03 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSO4 by Materials Project

SrSO4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Sr–O bond lengths are 3.01 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. O2- is bonded in a single-bond geometry to three equivalent Sr2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2SO by Materials Project

Sr2SO is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form a mixture of edge and corner-sharing SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sr–S bond lengths are 2.86 Å. All Sr–O bond lengths are 2.86 Å. In the second Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.86 Å. Both Sr–O bond lengths are 2.86 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent SSr6 octahedra, and edges with eight equivalent OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4S3O by Materials Project

Sr4S3O is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra and edges with twelve SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. In the third Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗