cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749469
title: Materials Data on Ca2Nd2Nb3FeO14 by Materials Project

description: Ca2Nd2Nb3FeO14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.68 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with two equivalent CaO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four CaO8 hexagonal bipyramids, edges with two equivalent FeO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.62 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are two shorter (1.99 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four NbO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Nb–O bond distances ranging from 1.98–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. All Fe–O bond lengths are 2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, one Nb5+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Nd3+ atoms to form corner-sharing OCa2Nd2 tetrahedra.
DOI: 10.17188/1749471
title: Materials Data on Li3Co4SnO8 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: 10.17188/1749472
title: Materials Data on NbCo(PbO3)2 by Materials Project

description: NbCo(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.02 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.01 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CoO6 octahedra. All Pb–O bond lengths are 2.84 Å. O2- is bonded in a linear geometry to one Nb5+, one Co3+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1749473
title: Materials Data on LaAlSi by Materials Project

description: AlSiLa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing LaAl6Si6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Al bond lengths. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Al–La bond lengths. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. The Si–Al bond length is 2.46 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths. In the fourth Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths.
DOI: 10.17188/1749474
title: Materials Data on Ca2MgReO6 by Materials Project

description: Ca2MgReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Re–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one Re6+ atom to form distorted corner-sharing OCa2MgRe tetrahedra.
DOI: 10.17188/1749475
title: Materials Data on Ca2GePd3 by Materials Project

description: Ca2Pd3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to nine equivalent Pd and three equivalent Ge atoms. There are three shorter (3.03 Å) and six longer (3.26 Å) Ca–Pd bond lengths. All Ca–Ge bond lengths are 3.30 Å. Pd is bonded to six equivalent Ca, four equivalent Pd, and two equivalent Ge atoms to form distorted PdCa6Ge2Pd4 cuboctahedra that share corners with four equivalent GeCa6Pd6 cuboctahedra, corners with fourteen equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent PdCa6Ge2Pd4 cuboctahedra, faces with six equivalent GeCa6Pd6 cuboctahedra, and faces with twelve equivalent PdCa6Ge2Pd4 cuboctahedra. All Pd–Pd bond lengths are 2.83 Å. Both Pd–Ge bond lengths are 2.65 Å. Ge is bonded to six equivalent Ca and six equivalent Pd atoms to form GeCa6Pd6 cuboctahedra that share corners with six equivalent GeCa6Pd6 cuboctahedra, corners with twelve equivalent PdCa6Ge2Pd4 cuboctahedra, edges with six equivalent GeCa6Pd6 cuboctahedra, and faces with eighteen equivalent PdCa6Ge2Pd4 cuboctahedra.
DOI: 10.17188/1749478
title: Materials Data on H12C4Se(NO)2 by Materials Project

description: C4H12Se(NO)2 is Hg_xSn-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four C4H12Se(NO)2 clusters. there are two inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one SeN2O2 tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal non-coplanar geometry to two C and one Se2- atom. The N–Se bond length is 1.87 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded to two equivalent N3- and two equivalent O2- atoms to form SeN2O2 tetrahedra that share corners with four CH3N tetrahedra. Both Se–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1749479
title: Materials Data on CaPd2Pb by Materials Project

description: CaPd2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPd2Pb ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.47 Å. Pd is bonded in a linear geometry to one Ca and one Pb atom. The Pd–Pb bond length is 2.61 Å. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1749480
title: Materials Data on Li2Co3SnO8 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: 10.17188/1749481
title: Materials Data on Dy3Er by Materials Project

description: ErDy3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Dy atoms to form ErDy12 cuboctahedra that share corners with twelve equivalent ErDy12 cuboctahedra, edges with twenty-four equivalent DyDy8Er4 cuboctahedra, faces with six equivalent ErDy12 cuboctahedra, and faces with twelve equivalent DyDy8Er4 cuboctahedra. All Er–Dy bond lengths are 3.53 Å. Dy is bonded to four equivalent Er and eight equivalent Dy atoms to form DyDy8Er4 cuboctahedra that share corners with twelve equivalent DyDy8Er4 cuboctahedra, edges with eight equivalent ErDy12 cuboctahedra, edges with sixteen equivalent DyDy8Er4 cuboctahedra, faces with four equivalent ErDy12 cuboctahedra, and faces with fourteen equivalent DyDy8Er4 cuboctahedra. All Dy–Dy bond lengths are 3.53 Å.
DOI: 10.17188/1749482
title: Materials Data on Mg2VIn3S8 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: 10.17188/1749483
title: Materials Data on YTlPd2 by Materials Project

description: YPd2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPd2Tl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.40 Å. Pd is bonded in a linear geometry to one Y and one Tl atom. The Pd–Tl bond length is 2.68 Å. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1749484
title: Materials Data on Li3Ni2O2F3 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: 10.17188/1749485
title: Materials Data on Sr2FeSnO6 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: 10.17188/1749486
title: Materials Data on Ag3Te(PO7)2 by Materials Project

description: Ag3Te(PO7)2 crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.16–2.42 Å. In the second Ag site, Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ag–O bond distances ranging from 2.15–2.42 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six AgO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.95 Å. In the second Te site, Te is bonded to six equivalent O atoms to form distorted TeO6 octahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Te–O bond lengths are 1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ag and one Te atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ag and one P atom.
DOI: 10.17188/1749487
title: Materials Data on SnMo3 by Materials Project

description: Mo3Sn crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 8-coordinate geometry to six Mo and two equivalent Sn atoms. There are two shorter (2.68 Å) and four longer (2.89 Å) Mo–Mo bond lengths. Both Mo–Sn bond lengths are 2.86 Å. In the second Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo atoms. All Mo–Mo bond lengths are 2.89 Å. Sn is bonded in a 8-coordinate geometry to four equivalent Mo atoms.
DOI: 10.17188/1749488
title: Materials Data on Tm6Mn(GeS7)2 by Materials Project

description: Tm6Mn(GeS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.69–3.29 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.68–3.22 Å. Mn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.51 Å) and three longer (2.58 Å) Mn–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.19 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Tm3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tm3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Tm3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Tm3+ and one Mn2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Mn2+ atom.
DOI: 10.17188/1749489
title: Materials Data on CaTlPd2 by Materials Project

description: CaPd2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaPd2Tl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Pd atoms. Both Ca–Pd bond lengths are 2.50 Å. Pd is bonded in a linear geometry to one Ca and one Tl atom. The Pd–Tl bond length is 2.67 Å. Tl is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1749490
title: Materials Data on NiO2 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: 10.17188/1749491
title: Materials Data on Er2(Ga3Ir)3 by Materials Project

description: Er2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ir, and five Ga atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1749492
title: Materials Data on Sr3Ca5Mn8O23 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: 10.17188/1749494
title: Materials Data on Tb3Tm by Materials Project

description: TmTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Tb atoms to form TmTb12 cuboctahedra that share corners with twelve equivalent TmTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Tm4 cuboctahedra, faces with six equivalent TmTb12 cuboctahedra, and faces with twelve equivalent TbTb8Tm4 cuboctahedra. All Tm–Tb bond lengths are 3.54 Å. Tb is bonded to four equivalent Tm and eight equivalent Tb atoms to form TbTb8Tm4 cuboctahedra that share corners with twelve equivalent TbTb8Tm4 cuboctahedra, edges with eight equivalent TmTb12 cuboctahedra, edges with sixteen equivalent TbTb8Tm4 cuboctahedra, faces with four equivalent TmTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Tm4 cuboctahedra. All Tb–Tb bond lengths are 3.54 Å.
DOI: 10.17188/1749495
title: Materials Data on Li5Mn2V3O10 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: 10.17188/1749496
title: Materials Data on TiNbAlC by Materials Project

description: TiNbAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.89 Å. All Nb–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Nb atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with six CNb6 octahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six CNb6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CTi6 octahedra.