cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711801
title: Materials Data on MgH14SeO11 by Materials Project

description: MgH12SeO10H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two MgH12SeO10 sheets oriented in the (0, 1, 0) direction. In each MgH12SeO10 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.
DOI: 10.17188/1711802
title: Materials Data on La2Ti2ZnO8 by Materials Project

description: La2Ti2ZnO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.68 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.94 Å. Zn2+ is bonded to four equivalent O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent TiO5 trigonal bipyramids. All Zn–O bond lengths are 2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.
DOI: 10.17188/1711803
title: Materials Data on Cs2LiNd(BO3)2 by Materials Project

description: Cs2LiNd(BO3)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.89 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. Nd3+ is bonded to eight O2- atoms to form distorted corner-sharing NdO8 hexagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.41–2.86 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one B3+ atom.
DOI: 10.17188/1711804
title: Materials Data on YbCeRh2 by Materials Project

description: YbCeRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Yb–Rh bond lengths are 2.96 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.96 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Ce atoms.
DOI: 10.17188/1711806
title: Materials Data on Rb3Th by Materials Project

description: Rb3Th is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Th atoms to form distorted RbRb8Th4 cuboctahedra that share corners with twelve equivalent RbRb8Th4 cuboctahedra, edges with eight equivalent ThRb12 cuboctahedra, edges with sixteen equivalent RbRb8Th4 cuboctahedra, faces with four equivalent ThRb12 cuboctahedra, and faces with fourteen equivalent RbRb8Th4 cuboctahedra. All Rb–Rb bond lengths are 4.43 Å. All Rb–Th bond lengths are 4.43 Å. Th is bonded to twelve equivalent Rb atoms to form ThRb12 cuboctahedra that share corners with twelve equivalent ThRb12 cuboctahedra, edges with twenty-four equivalent RbRb8Th4 cuboctahedra, faces with six equivalent ThRb12 cuboctahedra, and faces with twelve equivalent RbRb8Th4 cuboctahedra.
DOI: 10.17188/1711807
title: Materials Data on LiGa(WO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711808
title: Materials Data on BaLiMg6 by Materials Project

description: LiBaMg6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to two equivalent Ba and ten Mg atoms. Both Li–Ba bond lengths are 3.43 Å. There are a spread of Li–Mg bond distances ranging from 3.30–3.49 Å. Ba is bonded to two equivalent Li and ten Mg atoms to form BaLi2Mg10 cuboctahedra that share corners with six equivalent BaLi2Mg10 cuboctahedra, faces with two equivalent BaLi2Mg10 cuboctahedra, and faces with six equivalent MgLi2Mg10 cuboctahedra. There are eight shorter (3.41 Å) and two longer (3.42 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, two equivalent Ba, and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.30–3.53 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, two equivalent Ba, and four Mg atoms. There are one shorter (3.40 Å) and one longer (3.44 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent MgLi2Mg10 cuboctahedra, faces with two equivalent MgLi2Mg10 cuboctahedra, and faces with six equivalent BaLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.43 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and six Mg atoms.
DOI: 10.17188/1711809
title: Materials Data on H7S2NO8 by Materials Project

description: NH4H3(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one H3(SO4)2 sheet oriented in the (1, 0, 0) direction. In the H3(SO4)2 sheet, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1711810
title: Materials Data on Ce3Sn by Materials Project

description: Ce3Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Ce and three equivalent Sn atoms to form a mixture of distorted edge and corner-sharing CeCe3Sn3 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. All Ce–Sn bond lengths are 3.37 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe3Sn3 cuboctahedra, edges with eighteen CeCe3Sn3 cuboctahedra, and faces with six equivalent CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. In the third Ce site, Ce is bonded to three equivalent Ce and three equivalent Sn atoms to form distorted CeCe3Sn3 cuboctahedra that share corners with fourteen CeCe3Sn3 cuboctahedra, edges with twenty CeCe3Sn3 cuboctahedra, and faces with two equivalent CeCe16 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. All Ce–Sn bond lengths are 3.37 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form a mixture of edge, corner, and face-sharing CeCe16 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.45–6.90 Å. Sn is bonded in a distorted hexagonal planar geometry to six equivalent Ce atoms.
DOI: 10.17188/1711811
title: Materials Data on BaH2S5O6 by Materials Project

description: BaH2(SO3)2(S)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and one BaH2(SO3)2 sheet oriented in the (0, 0, 1) direction. In the BaH2(SO3)2 sheet, Ba2+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are one shorter (3.17 Å) and two longer (3.18 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.70–2.78 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S+1.60+ sites. In the first S+1.60+ site, S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+1.60+ site, S+1.60+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S+1.60+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.60+ atom.
DOI: 10.17188/1711812
title: Materials Data on Sr3(NbN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711813
title: Materials Data on Li4MnFe3(BO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711814
title: Materials Data on Zn2CoP2(H2O3)4 by Materials Project

description: CoZn2P2(H2O3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two equivalent H1+ atoms.
DOI: 10.17188/1711815
title: Materials Data on Al41V4 by Materials Project

description: V4Al41 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded to twelve Al atoms to form corner-sharing VAl12 cuboctahedra. There are six shorter (2.57 Å) and six longer (2.84 Å) V–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to thirteen Al atoms. There are a spread of Al–Al bond distances ranging from 3.07–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are two shorter (2.71 Å) and eight longer (2.85 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one V and eleven Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–3.16 Å. In the fourth Al site, Al is bonded in a 4-coordinate geometry to sixteen Al atoms. In the fifth Al site, Al is bonded in a 11-coordinate geometry to one V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.85 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1711816
title: Materials Data on V2CN by Materials Project

description: V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–C bond lengths are 2.08 Å. All V–N bond lengths are 2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form VC4N2 octahedra that share corners with six equivalent VC4N2 octahedra and edges with twelve VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.07 Å. Both V–N bond lengths are 2.08 Å. C4- is bonded to six V+3.50+ atoms to form CV6 octahedra that share corners with six equivalent CV6 octahedra, edges with four equivalent CV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six V+3.50+ atoms to form NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1711817
title: Materials Data on CoBO3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1711818
title: Materials Data on CsEr(MoO4)2 by Materials Project

description: CsEr(MoO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.53 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.26–2.50 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1711819
title: Materials Data on TiAu3 by Materials Project

description: Au3Ti is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve Au1- atoms to form TiAu12 cuboctahedra that share corners with four equivalent TiAu12 cuboctahedra, corners with eight equivalent AuTi4Au8 cuboctahedra, edges with eight equivalent TiAu12 cuboctahedra, faces with four equivalent TiAu12 cuboctahedra, and faces with six equivalent AuTi4Au8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.00 Å) Ti–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Ti3+ and four equivalent Au1- atoms. All Au–Au bond lengths are 2.88 Å. In the second Au1- site, Au1- is bonded to four equivalent Ti3+ and eight equivalent Au1- atoms to form distorted AuTi4Au8 cuboctahedra that share corners with four equivalent AuTi4Au8 cuboctahedra, corners with eight equivalent TiAu12 cuboctahedra, edges with eight equivalent AuTi4Au8 cuboctahedra, faces with four equivalent AuTi4Au8 cuboctahedra, and faces with six equivalent TiAu12 cuboctahedra.
DOI: 10.17188/1711820
title: Materials Data on SmTlS2O9 by Materials Project

description: SmTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.48 Å. Tl3+ is bonded in a 1-coordinate geometry to one O2- atom. The Tl–O bond length is 2.87 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sm3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, one Tl3+, and one S6+ atom.