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Materials Data on SrB4O7 by Materials Project

SrB4O7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share corners with three equivalent BO4 tetrahedra. There are three shorter (2.58 Å) and three longer (2.67 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.02 Å. In the fifth 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 2.50–2.96 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the tenth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one SrO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sr2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2SrUO6 by Materials Project

Ba2SrUO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.27 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All Sr–O bond lengths are 2.48 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All U–O bond lengths are 2.10 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU3(SeO9)2 by Materials Project

SrU3(SeO7)2(O2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one SrU3(SeO7)2 framework. In the SrU3(SeO7)2 framework, Sr is bonded to six O atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.61–2.76 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.39 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.84–2.64 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(RuO3)2 by Materials Project

Sr(RuO3)2 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 RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sr–O bond lengths are 2.57 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ru–O bond lengths are 1.96 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(IO6)2 by Materials Project

Sr5(O6I)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.08 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.93 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. In the fourth Sr site, Sr is bonded to six equivalent O atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent IO6 octahedra. All Sr–O bond lengths are 2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.93 Å. In the second O site, O is bonded to three Sr and one I atom to form a mixture of corner and edge-sharing OSr3I tetrahedra. The O–I bond length is 1.92 Å. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.91 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.89 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Sr and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a 5-coordinate geometry to four Sr and one I atom. The O–I bond length is 1.93 Å. There are three inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six equivalent O atoms. In the third I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
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 Sr(Ag3O2)2 by Materials Project

Sr(Ag3O2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.73 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.90 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Ag–O bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and four Ag1+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Ag1+ atoms to form a mixture of distorted edge and corner-sharing OSr2Ag3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2B2O5 by Materials Project

Sr2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sr–O bond distances ranging from 2.47–2.61 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrO3 by Materials Project

SrZrO3 is (Cubic) Perovskite structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional and consists of one SrO3 framework and one zirconium molecule. In the SrO3 framework, Sr2+ is bonded to six O2- atoms to form corner-sharing SrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–O bond distances ranging from 2.19–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi14O25 by Materials Project

Sr4Bi14O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form edge-sharing SrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.75 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.11 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.66 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.51 Å. In the second Bi3+ site, Bi3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.74 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.01 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.43 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one OSr2BiO tetrahedra and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.75 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.51 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.50–2.84 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.16 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a single-bond geometry to one O2- atom. The Bi–O bond length is 2.17 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.48 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form OSrBi3 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with two equivalent OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and two equivalent O2- atoms. There is one shorter (1.30 Å) and one longer (2.40 Å) O–O bond length. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with six OSrBi3 tetrahedra, edges with three OSr3Bi tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi3+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with seven OSr3Bi tetrahedra and edges with three OSrBi3 tetrahedra. In the fifth O2- site, O2- is bonded to three Bi3+ and one O2- atom to form distorted OBi3O trigonal pyramids that share corners with four OBi3O trigonal pyramids and an edgeedge with one OSrBi3 trigonal pyramid. The O–O bond length is 1.48 Å. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Bi3+, and two equivalent O2- atoms. There is one shorter (1.45 Å) and one longer (2.43 Å) O–O bond length. In the eighth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form OSr3Bi tetrahedra that share corners with five OSrBi3 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with two equivalent OSr3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Sr2+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to one Sr2+ and three Bi3+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with two equivalent OSr3Bi tetrahedra, corners with four OBi3O trigonal pyramids, an edgeedge with one OSr3Bi tetrahedra, and an edgeedge with one OBi3O trigonal pyramid. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+, one Bi3+, and one O2- atom to form distorted OSr2BiO tetrahedra that share a cornercorner with one BiO5 square pyramid and corners with two equivalent OSr2BiO tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and two equivalent O2- atoms. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. There is one shorter (1.32 Å) and one longer (2.05 Å) O–O bond length. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Sr2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Bi3+ and three O2- atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.50 Å. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

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 SrHgO2 by Materials Project

SrHgO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. All Sr–O bond lengths are 2.56 Å. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Sr2+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OSr3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgO2 by Materials Project

SrAgO2 is Corundum-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are a spread of Sr–O bond distances ranging from 2.47–2.66 Å. Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.29 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ag2+ atoms to form distorted OSr2Ag2 trigonal pyramids that share corners with four equivalent OSr4Ag2 octahedra, corners with four equivalent OSr2Ag2 trigonal pyramids, and edges with four equivalent OSr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 75°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ag2+ atoms to form OSr4Ag2 octahedra that share corners with six equivalent OSr4Ag2 octahedra, corners with four equivalent OSr2Ag2 trigonal pyramids, edges with four equivalent OSr4Ag2 octahedra, and edges with four equivalent OSr2Ag2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAgO2 by Materials Project

SrAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–35°. There are a spread of Sr–O bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.71 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.10 Å) and two longer (2.11 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAuO2 by Materials Project

SrAuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are four shorter (2.60 Å) and two longer (2.62 Å) Sr–O bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Au2+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMoO2 by Materials Project

SrMoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.54 Å) and two longer (2.60 Å) Sr–O bond lengths. Mo2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Sr2+ and two equivalent Mo2+ atoms to form a mixture of corner and edge-sharing OSr3Mo2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrOsO2 by Materials Project

SrOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form edge-sharing SrO6 octahedra. There are four shorter (2.51 Å) and two longer (2.52 Å) Sr–O bond lengths. Os2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Os–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Os2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrReO2 by Materials Project

SrReO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr is bonded to six equivalent O atoms to form edge-sharing SrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.52 Å) Sr–O bond lengths. Re is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Re–O bond lengths are 2.08 Å. O is bonded to three equivalent Sr and two equivalent Re atoms to form a mixture of distorted corner and edge-sharing OSr3Re2 trigonal bipyramids.

36 MATERIALS SCIENCE↗