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DOE OSTI2020

Materials Data on CsClO3 by Materials Project

CsO3Cl is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (3.21 Å) and six longer (3.39 Å) Cs–O bond lengths. O is bonded in a distorted single-bond geometry to three equivalent Cs and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

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Materials Data on Cs3HoO3 by Materials Project

Cs3HoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent HoO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.99–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.63 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–3.38 Å. Ho3+ is bonded to four O2- atoms to form HoO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one HoO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.12–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Ho3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Ho3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ho3+ atom.

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Materials Data on Cs3LaO3 by Materials Project

Cs3LaO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent LaO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.95–3.46 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.72 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.54 Å. La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one LaO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.23–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one La3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.

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Materials Data on Cs3TlO3 by Materials Project

Cs3TlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.13 Å) and two longer (3.22 Å) Cs–O bond lengths. Tl3+ is bonded to four O2- atoms to form edge-sharing TlO4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.27 Å) Tl–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cs1+ and two equivalent Tl3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom.

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Materials Data on Cs3ScO3 by Materials Project

Cs3ScO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.33 Å. Sc3+ is bonded to four O2- atoms to form edge-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Sc3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Sc3+ atom.

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Materials Data on Cs6Ti2O7 by Materials Project

Cs6Ti2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.28 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.30 Å. Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.82–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti4+ atom.

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Materials Data on Cs3GaO3 by Materials Project

Cs3GaO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ga3+ is bonded to four O2- atoms to form edge-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ga3+ atom.

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Materials Data on Cs3YO3 by Materials Project

Cs3YO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent YO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.94–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.66 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.47 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Y3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Y3+ atom.

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Materials Data on Cs3GaO3 by Materials Project

Cs3GaO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (3.14 Å) and three longer (3.33 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Cs–O bond lengths are 2.90 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Ga–O bond lengths are 1.82 Å. O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ga3+ atom.

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Materials Data on Cs6Co2O7 by Materials Project

Cs6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.14 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Co4+ atom.

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Materials Data on CsTi(NbCl3)6 by Materials Project

CsTi(NbCl3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.46–2.48 Å. There are twelve inequivalent Nb+2.17+ sites. In the first Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the second Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the third Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fourth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fifth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the sixth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the seventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the eighth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the ninth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the tenth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.75 Å. In the eleventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. In the twelfth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. There are twenty-five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom.

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Materials Data on Cs3NO4 by Materials Project

Cs3NO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.49 Å. N5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 1.40–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one N5+ atom.

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Materials Data on Cs3DyO3 by Materials Project

Cs3DyO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.38 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.94 Å) and two longer (3.45 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.12 Å) and two longer (3.29 Å) Cs–O bond lengths. Dy3+ is bonded to four O2- atoms to form edge-sharing DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.14–2.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Dy3+ atom.

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Materials Data on Cs2O2 by Materials Project

Cs2O2 is alpha boron-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are four shorter (2.98 Å) and two longer (3.20 Å) Cs–O bond lengths. O is bonded in a 7-coordinate geometry to six equivalent Cs and one O atom. The O–O bond length is 1.52 Å.

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Materials Data on CsSn3 by Materials Project

CsSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve equivalent Sn atoms. There are six shorter (4.03 Å) and six longer (4.13 Å) Cs–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to four equivalent Cs and six equivalent Sn atoms. There are two shorter (3.07 Å) and four longer (3.27 Å) Sn–Sn bond lengths.

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Materials Data on CsKO3 by Materials Project

CsKO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with six equivalent CsO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.25 Å. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All K–O bond lengths are 3.18 Å. O is bonded in a distorted linear geometry to two equivalent Cs and four equivalent K atoms.

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Materials Data on CsSnO3 by Materials Project

CsSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent SnO6 octahedra. All Cs–O bond lengths are 3.02 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.14 Å. O is bonded to four equivalent Cs and two equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on CsMgO3 by Materials Project

CsMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Cs–O bond lengths are 3.04 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.15 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Mg atoms.

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