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DOE OSTI2020

Materials Data on Ba2SrUO6 by Materials Project

Ba2SrUO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.23 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are a spread of Sr–O bond distances ranging from 2.50–2.52 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–30°. There are two shorter (2.10 Å) and four longer (2.11 Å) U–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrAl2B2O7 by Materials Project

SrAl2B2O7 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with six equivalent AlO4 tetrahedra. All Sr–O bond lengths are 2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 pentagonal pyramids and a cornercorner with one AlO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

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Materials Data on Ba2SrWO6 by Materials Project

Ba2SrWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.84 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are four shorter (2.46 Å) and two longer (2.47 Å) Sr–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. All W–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Sr2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, one Sr2+, and one W6+ atom.

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Materials Data on Sr3UO6 by Materials Project

Sr3UO6 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 SrO6 octahedra that share corners with six equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Sr–O bond distances ranging from 2.46–2.54 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 2.51–3.01 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of U–O bond distances ranging from 2.08–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3(PO4)2 by Materials Project

Sr3(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 cuboctahedra that share corners with six equivalent PO4 tetrahedra. All Sr–O bond lengths are 2.61 Å. In the second 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 2.43–2.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SrO6 cuboctahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one P5+ atom.

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Materials Data on Ba3SrNb2O9 by Materials Project

Ba3SrNb2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.80 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.84 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Sr–O bond lengths are 2.47 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are three shorter (1.92 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OBa3Nb2 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Nb5+ atom.

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Materials Data on Ba3SrTa2O9 by Materials Project

Ba3SrTa2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (3.06 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.71 Å) and three longer (2.89 Å) Ba–O bond lengths. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–O bond lengths are 2.47 Å. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (1.91 Å) and three longer (2.16 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3SrIr2O9 by Materials Project

Ba3SrIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.47 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Sr–O bond distances ranging from 2.38–2.43 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Ir–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ir5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sr2+, and one Ir5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Ir5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr5(ReO6)2 by Materials Project

Sr5Re2O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first 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 2.53–2.85 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 2.53–2.73 Å. In the third 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 2.53–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent ReO6 octahedra. All Sr–O bond lengths are 2.46 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.91 Å. In the second Re7+ site, Re7+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.95 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Re–O bond distances ranging from 1.85–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom.

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Materials Data on SrAl2B2O7 by Materials Project

SrAl2B2O7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sr–O bond lengths are 2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent SrO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is one shorter (1.69 Å) and three longer (1.79 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba3SrRu2O9 by Materials Project

Ba3SrRu2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Sr–O bond distances ranging from 2.39–2.46 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent SrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Ba2+ and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Sr2+, and one Ru5+ atom.

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Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 is beta Vanadium nitride-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 AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Sr–O bond lengths are 2.55 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

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Materials Data on Sr5(IrO3)6 by Materials Project

Sr5(IrO3)6 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Sr–O bond lengths are 3.27 Å. Ir+4.33+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent IrO6 octahedra, and an edgeedge with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Ir–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir+4.33+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to one Sr2+ and two equivalent Ir+4.33+ atoms.

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Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are three shorter (2.40 Å) and three longer (2.49 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.73 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.81 Å) Sr–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Te6+ atom.

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Materials Data on Sr3TeO6 by Materials Project

Sr3TeO6 is Orthorhombic Perovskite-like structured and 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 SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are a spread of Sr–O bond distances ranging from 2.43–2.50 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 2.53–3.13 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Te6+ atom to form distorted corner-sharing OSr3Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Te6+ atom.

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Materials Data on SrSn(BO3)2 by Materials Project

SrSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sr–O bond lengths are 2.56 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Sn–O bond lengths are 2.09 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
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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↗
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Materials Data on Sr(AsO3)2 by Materials Project

SrAs2O6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sr–O bond lengths are 2.54 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent SrO6 pentagonal pyramids and edges with three equivalent AsO6 octahedra. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent As5+ atoms.

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