cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698776
title: Materials Data on CaSi3C4 by Materials Project

description: Si3CaC4 is lead oxide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four C+3.50- atoms. There are three shorter (2.39 Å) and one longer (2.47 Å) Ca–C bond lengths. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.96 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Si–C bond length. In the third Si4+ site, Si4+ is bonded to four C+3.50- atoms to form corner-sharing SiC4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.93 Å) Si–C bond length. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C+3.50- site, C+3.50- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C+3.50- site, C+3.50- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the fourth C+3.50- site, C+3.50- is bonded to one Ca2+ and three equivalent Si4+ atoms to form corner-sharing CCaSi3 tetrahedra.
DOI: 10.17188/1698777
title: Materials Data on LaMg2TaO6 by Materials Project

description: Mg2LaTaO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 1.98 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.76 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with two equivalent LaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are four shorter (2.39 Å) and two longer (2.43 Å) La–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and edges with two equivalent LaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent La3+ atoms to form corner-sharing OLa2Mg2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+, one La3+, and one Ta5+ atom.
DOI: 10.17188/1698778
title: Materials Data on CaLa by Materials Project

description: CaLa is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca and six equivalent La atoms to form CaCa6La6 cuboctahedra that share corners with eighteen equivalent CaCa6La6 cuboctahedra, edges with six equivalent CaCa6La6 cuboctahedra, edges with twelve equivalent LaCa6La6 cuboctahedra, faces with eight equivalent CaCa6La6 cuboctahedra, and faces with twelve equivalent LaCa6La6 cuboctahedra. All Ca–Ca bond lengths are 3.78 Å. All Ca–La bond lengths are 3.83 Å. La is bonded to six equivalent Ca and six equivalent La atoms to form LaCa6La6 cuboctahedra that share corners with eighteen equivalent LaCa6La6 cuboctahedra, edges with six equivalent LaCa6La6 cuboctahedra, edges with twelve equivalent CaCa6La6 cuboctahedra, faces with eight equivalent LaCa6La6 cuboctahedra, and faces with twelve equivalent CaCa6La6 cuboctahedra. All La–La bond lengths are 3.78 Å.
DOI: 10.17188/1698779
title: Materials Data on NaTaWO7 by Materials Project

description: NaTaWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–38°. All W–O bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Ta, and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ta atoms.
DOI: 10.17188/1698780
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Low Tridymite-like structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.
DOI: 10.17188/1698781
title: Materials Data on BaClO3 by Materials Project

description: BaO3Cl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaO3Cl sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.97 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. In the sixth O site, O is bonded to four equivalent Ba and one Cl atom to form a mixture of distorted edge and corner-sharing OBa4Cl trigonal bipyramids. The O–Cl bond length is 1.72 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1698782
title: Materials Data on TcB4 by Materials Project

description: TcB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tc6+ sites. In the first Tc6+ site, Tc6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are two shorter (2.38 Å) and twelve longer (2.39 Å) Tc–B bond lengths. In the second Tc6+ site, Tc6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing TcB12 cuboctahedra. All Tc–B bond lengths are 2.41 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Tc6+ and seven B+1.50- atoms. There is one shorter (1.70 Å) and six longer (1.92 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tc6+ and five B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.79 Å) B–B bond length.
DOI: 10.17188/1698783
title: Materials Data on GdAlZnGe2 by Materials Project

description: GdZnAlGe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Gd is bonded to six Ge atoms to form GdGe6 octahedra that share corners with six equivalent ZnGe4 tetrahedra, corners with six equivalent AlGe4 tetrahedra, edges with six equivalent GdGe6 octahedra, edges with three equivalent ZnGe4 tetrahedra, and edges with three equivalent AlGe4 tetrahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Gd–Ge bond lengths. Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent ZnGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are three shorter (2.53 Å) and one longer (2.73 Å) Zn–Ge bond lengths. Al is bonded to four Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent ZnGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are one shorter (2.57 Å) and three longer (2.58 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Gd, one Zn, and three equivalent Al atoms to form distorted GeGd3Al3Zn pentagonal bipyramids that share corners with three equivalent GeGd3AlZn3 pentagonal bipyramids and edges with twelve GeGd3Al3Zn pentagonal bipyramids. In the second Ge site, Ge is bonded to three equivalent Gd, three equivalent Zn, and one Al atom to form a mixture of distorted edge and corner-sharing GeGd3AlZn3 pentagonal bipyramids.
DOI: 10.17188/1698784
title: Materials Data on La5Mn5O16 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: 10.17188/1698785
title: Materials Data on Pr5Bi3Br by Materials Project

description: Pr5Bi3Br crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to five equivalent Bi and two equivalent Br atoms. There are three shorter (3.33 Å) and two longer (3.55 Å) Pr–Bi bond lengths. Both Pr–Br bond lengths are 3.15 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.46 Å. Bi is bonded in a 9-coordinate geometry to nine Pr atoms. Br is bonded to six equivalent Pr atoms to form face-sharing BrPr6 octahedra.
DOI: 10.17188/1698786
title: Materials Data on PN2O4F by Materials Project

description: N2(PNO4F)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four PNO4F clusters. In each PNO4F cluster, P5+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one F1- atom. There is two shorter (1.47 Å) and one longer (2.25 Å) P–O bond length. The P–F bond length is 1.57 Å. N2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.23 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one N2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N2+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1698787
title: Materials Data on LaTiSbO6 by Materials Project

description: LaTiSbO6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All La–O bond lengths are 2.47 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ti–O bond lengths are 1.99 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LaO6 octahedra and edges with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Sb5+ atom.
DOI: 10.17188/1698788
title: Materials Data on PuSb2 by Materials Project

description: PuSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pu6+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Pu–Sb bond distances ranging from 3.18–3.34 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to five equivalent Pu6+ and one Sb3- atom. The Sb–Sb bond length is 2.98 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pu6+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Sb–Sb bond lengths.
DOI: 10.17188/1698789
title: Materials Data on Ba2LaUO6 by Materials Project

description: Ba2LaUO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent LaO6 octahedra. All Ba–O bond lengths are 3.19 Å. U5+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.15 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–O bond lengths are 2.36 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U5+, and one La3+ atom.
DOI: 10.17188/1698790
title: Materials Data on LiGe2Pt by Materials Project

description: LiPtGe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPtGe2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ge atoms. Both Li–Ge bond lengths are 2.61 Å. Pt is bonded in a linear geometry to two equivalent Ge atoms. Both Pt–Ge bond lengths are 2.29 Å. Ge is bonded in a linear geometry to one Li and one Pt atom.
DOI: 10.17188/1698791
title: Materials Data on VCrSbO6 by Materials Project

description: CrSbVO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.96 Å) and four longer (1.97 Å) V–O bond length. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.01 Å) and two longer (2.03 Å) Cr–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cr4+, and one Sb3+ atom.
DOI: 10.17188/1698792
title: Materials Data on C18BrF13 by Materials Project

description: (C)4BrC(CF)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two bromomethane molecules, twenty-six fluoromethane molecules, and eight methane molecules.
DOI: 10.17188/1698793
title: Materials Data on KTh3 by Materials Project

description: KTh3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to twelve equivalent Th atoms to form KTh12 cuboctahedra that share corners with six equivalent KTh12 cuboctahedra, corners with twelve equivalent ThK4Th8 cuboctahedra, edges with eighteen equivalent ThK4Th8 cuboctahedra, faces with eight equivalent KTh12 cuboctahedra, and faces with twelve equivalent ThK4Th8 cuboctahedra. There are six shorter (3.71 Å) and six longer (3.77 Å) K–Th bond lengths. Th is bonded to four equivalent K and eight equivalent Th atoms to form distorted ThK4Th8 cuboctahedra that share corners with four equivalent KTh12 cuboctahedra, corners with fourteen equivalent ThK4Th8 cuboctahedra, edges with six equivalent KTh12 cuboctahedra, edges with twelve equivalent ThK4Th8 cuboctahedra, faces with four equivalent KTh12 cuboctahedra, and faces with sixteen equivalent ThK4Th8 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.47–3.95 Å.
DOI: 10.17188/1698794
title: Materials Data on Th6Al43Mo4 by Materials Project

description: Th6Mo4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to one Th, one Mo, and fifteen Al atoms. The Th–Th bond length is 3.48 Å. The Th–Mo bond length is 3.58 Å. There are a spread of Th–Al bond distances ranging from 3.11–3.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted q6 geometry to two equivalent Th and ten Al atoms. There are a spread of Mo–Al bond distances ranging from 2.59–2.74 Å. In the second Mo site, Mo is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.71 Å) and six longer (2.85 Å) Mo–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Th, two Mo, and three equivalent Al atoms. There are one shorter (2.82 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to four equivalent Th and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–2.89 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two Al atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Mo atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Th and nine Al atoms to form a mixture of face and corner-sharing AlTh3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Th, one Mo, and two equivalent Al atoms.
DOI: 10.17188/1698795
title: Materials Data on Ba3MgTiWO9 by Materials Project

description: Ba3MgTiWO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ba–O bond distances ranging from 2.88–3.05 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one WO6 octahedra, faces with three equivalent MgO6 octahedra, and faces with three equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.10 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent MgO6 octahedra, faces with three equivalent TiO6 octahedra, and faces with three equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.00 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent WO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.11 Å) and three longer (2.17 Å) Mg–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one WO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (1.84 Å) and three longer (2.22 Å) Ti–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent MgO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is three shorter (1.93 Å) and three longer (1.99 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ti4+, and one W6+ atom to form a mixture of distorted corner and face-sharing OBa4TiW octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Mg2+, and one Ti4+ atom.