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CsO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form a mixture of edge and face-sharing CsO12 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.36 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 1.36 Å.
Cs8Na4HoY3Cl24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with four NaCl6 octahedra, and faces with four YCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, a faceface with one HoCl6 octahedra, faces with three YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, faces with two equivalent HoCl6 octahedra, faces with two equivalent YCl6 octahedra, and faces with four NaCl6 octahedra. There are ten shorter (3.85 Å) and two longer (3.86 Å) Cs–Cl bond lengths. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six YCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent HoCl6 octahedra, corners with four equivalent YCl6 octahedra, and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.80 Å) and two longer (2.82 Å) Na–Cl bond lengths. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Cl bond lengths are 2.63 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. In the second Y3+ site, Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with six NaCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ho3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Y3+ atom.
Cs3H(SF6)2 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and fourteen F1- atoms. There are one shorter (3.24 Å) and one longer (3.42 Å) Cs–H bond lengths. There are a spread of Cs–F bond distances ranging from 3.19–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.61 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. S4+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of S–F bond distances ranging from 1.63–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one S4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to three Cs1+ and one S4+ atom.
Cs3Eu(Si2O5)3 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.69 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.79 Å. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.55 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Eu–O bond distances ranging from 2.31–2.38 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Cs1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one Eu3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+, one Eu3+, and one Si4+ atom.
CsMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CsMg6HfO7 sheet oriented in the (0, 0, 1) direction. Cs is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cs–O bond lengths are 3.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (1.98 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (2.04 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to one O atom. The Mg–O bond length is 2.03 Å. In the fourth Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are one shorter (1.89 Å) and four longer (2.12 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted corner-sharing OMg5 trigonal bipyramids. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Cs and one Hf atom. In the third O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form a mixture of distorted edge and corner-sharing OMg5 trigonal bipyramids.
Cs3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.45 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.28 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.
Cs3DyO3 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 2.93–3.34 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 2.88–3.38 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.70 Å. Dy3+ is bonded to four O2- atoms to form edge-sharing DyO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.14–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Dy3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Dy3+ atom.
Cs3Sm7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.98 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.86–3.09 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.89–3.06 Å. In the third Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sm–Se bond distances ranging from 2.92–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.87–3.07 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.88–3.10 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with four SeSm5 square pyramids, a cornercorner with one SeCsSm4 trigonal bipyramid, and edges with three SeSm5 square pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with two equivalent SeCsSm4 trigonal bipyramids, edges with four SeCs2Sm3 square pyramids, and an edgeedge with one SeCsSm4 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the ninth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids, edges with four SeCs2Sm3 square pyramids, and edges with two equivalent SeCsSm4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids and edges with three SeSm5 square pyramids. In the eleventh Se2- site, Se2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted SeCsSm4 trigonal bipyramids that share corners with three SeCs2Sm3 square pyramids, corners with two equivalent SeCsSm4 trigonal bipyramids, and edges with three SeCs2Sm3 square pyramids. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Sm3+ atoms.
CsRb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing CsRb12 cuboctahedra. All Cs–Rb bond lengths are 5.15 Å. Rb is bonded in a distorted square co-planar geometry to four equivalent Cs atoms.
CsUP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Cs–H bond length is 3.20 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two PHO3 tetrahedra, an edgeedge with one CsO8 hexagonal bipyramid, an edgeedge with one UO7 pentagonal bipyramid, edges with two PHO3 tetrahedra, and a faceface with one UO7 pentagonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.26–3.55 Å. There are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PHO3 tetrahedra and an edgeedge with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.82–2.46 Å. In the second U3+ site, U3+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with five PHO3 tetrahedra, and a faceface with one CsO8 hexagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid and corners with three UO7 pentagonal bipyramids. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to one H1+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three UO7 pentagonal bipyramids and an edgeedge with one CsO8 hexagonal bipyramid. The P–H bond length is 1.41 Å. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to one Cs1+ and one P5+ atom. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U3+ atom.
Cs3I crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Cs3I ribbons oriented in the (0, 0, 1) direction. Cs is bonded in an L-shaped geometry to two equivalent I atoms. Both Cs–I bond lengths are 3.94 Å. I is bonded to six equivalent Cs atoms to form distorted face-sharing ICs6 pentagonal pyramids.
CsPrO3 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 PrO6 octahedra. All Cs–O bond lengths are 3.36 Å. Pr is bonded to six equivalent O atoms to form PrO6 octahedra that share corners with six equivalent PrO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–O bond lengths are 2.38 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Pr atoms.
CsRbNa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CsRbNa2 ribbons oriented in the (0, 1, 0) direction. Cs is bonded in a linear geometry to two equivalent Na atoms. Both Cs–Na bond lengths are 4.15 Å. Rb is bonded in a linear geometry to two equivalent Na atoms. Both Rb–Na bond lengths are 4.04 Å. Na is bonded in a linear geometry to one Cs and one Rb atom.
Cs2OsBrClF4 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cs1+ is bonded to two equivalent Br1-, two equivalent Cl1-, and eight equivalent F1- atoms to form distorted CsBr2Cl2F8 cuboctahedra that share corners with twelve equivalent CsBr2Cl2F8 cuboctahedra, faces with six equivalent CsBr2Cl2F8 cuboctahedra, and faces with four equivalent OsBrClF4 octahedra. Both Cs–Br bond lengths are 3.65 Å. Both Cs–Cl bond lengths are 3.64 Å. All Cs–F bond lengths are 3.43 Å. Os4+ is bonded to one Br1-, one Cl1-, and four equivalent F1- atoms to form distorted OsBrClF4 octahedra that share faces with eight equivalent CsBr2Cl2F8 cuboctahedra. The Os–Br bond length is 2.51 Å. The Os–Cl bond length is 2.35 Å. All Os–F bond lengths are 1.97 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Os4+ atom. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Os4+ atom.
CsTlF3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight TlF6 octahedra. All Cs–F bond lengths are 3.46 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.67 Å. In the second Tl site, Tl is bonded to six equivalent F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.21 Å. F is bonded in a 6-coordinate geometry to four equivalent Cs and two Tl atoms.
Cs3Bi2Cl9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, a cornercorner with one BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with six BiCl6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cs–Cl bond distances ranging from 3.72–4.20 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with five BiCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.79–3.99 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, corners with two equivalent BiCl6 octahedra, faces with seven CsCl12 cuboctahedra, and faces with four BiCl6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Cs–Cl bond distances ranging from 3.79–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three equivalent BiCl6 octahedra and faces with eight CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.59–2.90 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with three CsCl12 cuboctahedra, corners with three equivalent BiCl6 octahedra, and faces with seven CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Cl bond distances ranging from 2.62–2.89 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Bi3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Bi3+ atom.
CsPdO3 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 PdO6 octahedra. All Cs–O bond lengths are 2.97 Å. Pd is bonded to six equivalent O atoms to form PdO6 octahedra that share corners with six equivalent PdO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–O bond lengths are 2.10 Å. O is bonded to four equivalent Cs and two equivalent Pd atoms to form a mixture of distorted edge, corner, and face-sharing OCs4Pd2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
CsTbO3 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 TbO6 octahedra. All Cs–O bond lengths are 3.25 Å. Tb is bonded to six equivalent O atoms to form TbO6 octahedra that share corners with six equivalent TbO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–O bond lengths are 2.30 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tb atoms.