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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 (3.11 Å) and four longer (3.42 Å) Cs–O bond lengths. O is bonded in a 1-coordinate geometry to six equivalent Cs and one O atom. The O–O bond length is 1.36 Å.
Cs3LaN18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to fifteen N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.20–3.83 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.47 Å. La3+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of La–N bond distances ranging from 2.55–2.85 Å. There are nineteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the tenth N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four Cs1+ and one N+0.33- atom. In the eleventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the thirteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to three Cs1+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one La3+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fifteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.19 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two Cs1+, one La3+, and one N+0.33- atom. In the seventeenth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one La3+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Cs1+ and two N+0.33- atoms. The N–N bond length is 1.18 Å. In the nineteenth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to four Cs1+ and one N+0.33- atom.
Cs3LiCl4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Cs–Cl bond lengths are 3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.51 Å) and four longer (3.52 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.67 Å) and four longer (3.69 Å) Cs–Cl bond lengths. Li1+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.32 Å) and four longer (3.34 Å) Li–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to six Cs1+ and two equivalent Li1+ atoms.
Cs3As(PSe3)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 Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.85–4.25 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.34 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Se+1.89- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.36 Å. As1- is bonded in a square pyramidal geometry to five Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.53–2.87 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.16 Å) and one longer (2.33 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.14–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.17–2.23 Å. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one As1-, and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.
Cs2VS5O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+0.40- and one O2- atom. There are a spread of Cs–S bond distances ranging from 3.48–4.00 Å. The Cs–O bond length is 3.31 Å. V2+ is bonded in a distorted single-bond geometry to five S+0.40- and one O2- atom. There are a spread of V–S bond distances ranging from 2.33–2.43 Å. The V–O bond length is 1.66 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to one Cs1+ and one V2+ atom. In the second S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the third S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fourth S+0.40- site, S+0.40- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one V2+ atom. In the fifth S+0.40- site, S+0.40- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one V2+ atom. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V2+ atom.
CsLu4F13 crystallizes in the monoclinic Cm 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 F1- atoms. There are a spread of Cs–F bond distances ranging from 3.03–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.04–3.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cs–F bond distances ranging from 3.00–3.32 Å. There are eight inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.27 Å. In the second Lu3+ site, Lu3+ is bonded to seven F1- atoms to form a mixture of corner and edge-sharing LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.15–2.26 Å. In the third Lu3+ site, Lu3+ is bonded to seven F1- atoms to form distorted LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.14–2.36 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, an edgeedge with one LuF7 pentagonal bipyramid, and an edgeedge with one LuF6 pentagonal pyramid. There are a spread of Lu–F bond distances ranging from 2.13–2.28 Å. In the fifth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the sixth Lu3+ site, Lu3+ is bonded to seven F1- atoms to form LuF7 pentagonal bipyramids that share corners with three LuF7 pentagonal bipyramids, a cornercorner with one LuF6 pentagonal pyramid, and edges with two equivalent LuF7 pentagonal bipyramids. There are a spread of Lu–F bond distances ranging from 2.11–2.25 Å. In the seventh Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.21 Å. In the eighth Lu3+ site, Lu3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LuF6 pentagonal pyramids. There are a spread of Lu–F bond distances ranging from 2.04–2.19 Å. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Lu3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Lu3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Lu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Lu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Lu3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Lu3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+ and two Lu3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two Lu3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Lu3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Lu3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Cs1+ and two equivalent Lu3+ atoms. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-second F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-third F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two Lu3+ atoms.
Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m 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 six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.27–3.53 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.48 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 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 1.65–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like 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 four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, 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.
Cs3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.50 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 3.14–3.44 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 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 Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one H1+, and one Se6+ atom.
CsSr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to twelve equivalent Sr atoms to form CsSr12 cuboctahedra that share corners with twelve equivalent CsSr12 cuboctahedra, edges with twenty-four equivalent SrCs4Sr8 cuboctahedra, faces with six equivalent CsSr12 cuboctahedra, and faces with twelve equivalent SrCs4Sr8 cuboctahedra. All Cs–Sr bond lengths are 4.48 Å. Sr is bonded to four equivalent Cs and eight equivalent Sr atoms to form SrCs4Sr8 cuboctahedra that share corners with twelve equivalent SrCs4Sr8 cuboctahedra, edges with eight equivalent CsSr12 cuboctahedra, edges with sixteen equivalent SrCs4Sr8 cuboctahedra, faces with four equivalent CsSr12 cuboctahedra, and faces with fourteen equivalent SrCs4Sr8 cuboctahedra. All Sr–Sr bond lengths are 4.48 Å.
CsPb3 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 Pb atoms. There are six shorter (4.10 Å) and six longer (4.17 Å) Cs–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to four equivalent Cs and six equivalent Pb atoms. There are two shorter (3.21 Å) and four longer (3.43 Å) Pb–Pb bond lengths.
CsRbO3 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 RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–O bond lengths are 2.28 Å. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent CsO6 octahedra. All Rb–O bond lengths are 3.22 Å. O is bonded in a distorted linear geometry to two equivalent Cs and four equivalent Rb atoms.
CsLaW2 is Heusler structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Cs–W bond lengths are 3.20 Å. La is bonded in a body-centered cubic geometry to eight equivalent W atoms. All La–W bond lengths are 3.20 Å. W is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent La atoms.
Cs2KPdF6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent KF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.31 Å. K is bonded to six equivalent F atoms to form KF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.59 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.07 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one K, and one Pd atom.
CsBaO3 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 BaO6 octahedra. All Cs–O bond lengths are 3.56 Å. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.52 Å. O is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Ba atoms.
AlCs is Zintl Phase structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional and consists of two AlCs frameworks. Cs is bonded to four equivalent Al atoms to form distorted corner-sharing CsAl4 tetrahedra. All Cs–Al bond lengths are 3.62 Å. Al is bonded to four equivalent Cs atoms to form distorted corner-sharing AlCs4 tetrahedra.
Cs2LiPdF6 is (Cubic) Perovskite-derived structured and 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, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. All Cs–F bond lengths are 3.09 Å. Li is bonded to six equivalent F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.28 Å. Pd is bonded to six equivalent F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pd–F bond lengths are 2.09 Å. F is bonded in a distorted linear geometry to four equivalent Cs, one Li, and one Pd atom.
Cs6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight equivalent Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.98–4.45 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.33 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to four equivalent Cs, two equivalent Na, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.51 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms.
Cs3Ag2Sb3S8 crystallizes in the monoclinic P2_1/m 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 S2- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.90 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.72–3.91 Å. Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share a cornercorner with one SbS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, and edges with two equivalent AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.85 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.52 Å) and two longer (2.54 Å) Sb–S bond lengths. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.53 Å) Sb–S bond lengths. In the third Sb+3.67+ site, Sb+3.67+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.35–2.38 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Ag1+, and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two Sb+3.67+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four Cs1+, two equivalent Ag1+, and one Sb+3.67+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+, one Ag1+, and one Sb+3.67+ atom. In the fifth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids. In the sixth S2- site, S2- is bonded to four Cs1+ and one Sb+3.67+ atom to form a mixture of distorted corner and edge-sharing SCs4Sb square pyramids.