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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr2Sb2O7 by Materials Project

Sr2Sb2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.86 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted SrO8 hexagonal bipyramids that share corners with two equivalent SrO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, and edges with six SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sr–O bond distances ranging from 2.40–2.89 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with four equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are four shorter (2.01 Å) and two longer (2.04 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SrO8 hexagonal bipyramids, corners with four equivalent SbO6 octahedra, and edges with two equivalent SrO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SbO3)2 by Materials Project

SrSb2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.85 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Sb2O by Materials Project

Sr4Sb2O is (La,Ba)CuO4 structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a linear geometry to four Sb3- and two equivalent O2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Sr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.94 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SbO3)2 by Materials Project

SrSb2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sr–O bond lengths are 2.58 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSbO3 by Materials Project

SrSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 SbO6 octahedra. All Sr–O bond lengths are 2.98 Å. Sb is bonded to six equivalent O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.10 Å. O is bonded to four equivalent Sr and two equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Sb2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(Sb11O19)2 by Materials Project

Sr5Sb22O38 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.87 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 2.50–3.15 Å. In the third Sr2+ site, Sr2+ is bonded to eight O2- atoms to form distorted edge-sharing SrO8 hexagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. There are eleven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.23 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.29 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.69 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.33 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.47 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded to three Sr2+ and one Sb3+ atom to form corner-sharing OSr3Sb tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗