cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704545
title: Materials Data on Pr3Ge5 by Materials Project

description: Pr3Ge5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.07–3.55 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.71 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.
DOI: 10.17188/1704546
title: Materials Data on Pr6OsBr10 by Materials Project

description: Pr6OsBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Os and five Br atoms to form a mixture of corner and edge-sharing PrOsBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–Os bond length is 2.68 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.25 Å. In the second Pr site, Pr is bonded to one Os and five Br atoms to form a mixture of corner and edge-sharing PrOsBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Pr–Os bond length is 2.91 Å. There are a spread of Pr–Br bond distances ranging from 2.87–3.19 Å. In the third Pr site, Pr is bonded to one Os and five Br atoms to form a mixture of corner and edge-sharing PrOsBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Pr–Os bond length is 2.89 Å. There are a spread of Pr–Br bond distances ranging from 2.99–3.26 Å. Os is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Pr atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Pr atoms.
DOI: 10.17188/1704547
title: Materials Data on Mo3Cl4O9 by Materials Project

description: Mo3O3Cl4(O2)3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of eighteen hydrogen peroxide molecules and three Mo3O3Cl4 sheets oriented in the (0, 0, 1) direction. In each Mo3O3Cl4 sheet, Mo is bonded to two equivalent O and three Cl atoms to form distorted edge-sharing MoCl3O2 trigonal bipyramids. There is one shorter (1.78 Å) and one longer (2.21 Å) Mo–O bond length. There are two shorter (2.47 Å) and one longer (2.56 Å) Mo–Cl bond lengths. O is bonded in a water-like geometry to two equivalent Mo atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Mo atoms. In the second Cl site, Cl is bonded in a water-like geometry to two equivalent Mo atoms.
DOI: 10.17188/1704548
title: Materials Data on Li5La5(SiN3)4 by Materials Project

description: Li5La5(SiN3)4 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.21 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of La–N bond distances ranging from 2.51–2.98 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are four shorter (2.53 Å) and two longer (2.70 Å) La–N bond lengths. Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent La3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to three La3+ and two equivalent Si4+ atoms to form distorted corner-sharing NLa3Si2 trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to three Li1+, two La3+, and one Si4+ atom.
DOI: 10.17188/1704549
title: Materials Data on BaMo2(PO6)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: 10.17188/1704551
title: Materials Data on BeH10(NF)3 by Materials Project

description: BeNH3F3NH3NH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and four BeNH3F3 clusters. In each BeNH3F3 cluster, Be2+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The Be–N bond length is 1.78 Å. There are a spread of Be–F bond distances ranging from 1.55–1.57 Å. N3- is bonded in a tetrahedral geometry to one Be2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom.
DOI: 10.17188/1704552
title: Materials Data on TaCr3(AgS4)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: 10.17188/1704553
title: Materials Data on Sr3UIn2O9 by Materials Project

description: Sr3In2UO9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.23 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.16 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.03 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of U–O bond distances ranging from 2.08–2.11 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of In–O bond distances ranging from 2.10–2.29 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.20 Å) and two longer (2.22 Å) In–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 trigonal bipyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one U6+, and one In3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one U6+, and one In3+ atom. In the sixth O2- site, O2- is bonded to three Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing OSr3In2 tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two In3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one U6+, and one In3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one U6+, and one In3+ atom.
DOI: 10.17188/1704554
title: Materials Data on Na4Sr2SiAs4 by Materials Project

description: Na4Sr2SiAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.18–3.33 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.97–3.16 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent SiAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.96–3.13 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 tetrahedra that share corners with two equivalent SiAs4 tetrahedra, corners with four equivalent NaAs4 tetrahedra, corners with four equivalent NaAs4 trigonal pyramids, and an edgeedge with one SiAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 3.01–3.16 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.15–3.58 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.15–3.51 Å. Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share corners with four NaAs4 tetrahedra, corners with two equivalent NaAs4 trigonal pyramids, edges with two NaAs4 tetrahedra, and an edgeedge with one NaAs4 trigonal pyramid. There are a spread of Si–As bond distances ranging from 2.40–2.47 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four Na1+, four Sr2+, and one Si4+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Si4+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to four Na1+, three Sr2+, and one Si4+ atom.
DOI: 10.17188/1704555
title: Materials Data on Cs2LiGdCl6 by Materials Project

description: Cs2LiGdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.66 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.68 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Gd3+ atom.
DOI: 10.17188/1704556
title: Materials Data on ScI5N3 by Materials Project

description: ScNI4IN2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four IN2 clusters and four ScNI4 ribbons oriented in the (1, 0, 0) direction. In each IN2 cluster, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.89 Å. I1- is bonded in a water-like geometry to two equivalent N1+ atoms. In each ScNI4 ribbon, Sc2+ is bonded in a 1-coordinate geometry to four I1- atoms. There are a spread of Sc–I bond distances ranging from 2.67–3.01 Å. N1+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. Both N–I bond lengths are 2.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Sc2+ atom. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sc2+ and one N1+ atom.
DOI: 10.17188/1704557
title: Materials Data on TiCuGe by Materials Project

description: TiCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to six equivalent Cu and five equivalent Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.89–3.10 Å. There are a spread of Ti–Ge bond distances ranging from 2.57–2.80 Å. Cu is bonded to six equivalent Ti, two equivalent Cu, and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuTi6Cu2Ge4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å. All Cu–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Cu atoms.
DOI: 10.17188/1704558
title: Materials Data on Li4Mn3Cu(PO4)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: 10.17188/1704559
title: Materials Data on KAlSi3O8 by Materials Project

description: KAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.28 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1704560
title: Materials Data on LiVTe2WO12 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: 10.17188/1704561
title: Materials Data on Nd2AgSb3 by Materials Project

description: (NdSb)2AgSb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one silver molecule, and two NdSb clusters. In each NdSb cluster, Nd3+ is bonded in a single-bond geometry to one Sb+2.33- atom. The Nd–Sb bond length is 2.71 Å. Sb+2.33- is bonded in a single-bond geometry to one Nd3+ atom.
DOI: 10.17188/1704562
title: Materials Data on Zr5Ge4 by Materials Project

description: Zr5Ge4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Ge atoms to form corner-sharing ZrGe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zr–Ge bond distances ranging from 2.79–2.92 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.81–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.68–2.87 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Zr and one Ge atom.
DOI: 10.17188/1704563
title: Materials Data on Lu3Mg2MoS8 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: 10.17188/1704564
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with four equivalent MgMg6Ti6 cuboctahedra, edges with fourteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (2.95 Å) and four longer (3.00 Å) Mg–Mg bond lengths. There are four shorter (3.05 Å) and two longer (3.26 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with three equivalent MgMg6Ti6 cuboctahedra, edges with fifteen TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven equivalent TiMg4Ti8 cuboctahedra, edges with eleven equivalent MgMg6Ti6 cuboctahedra, faces with four equivalent MgMg6Ti6 cuboctahedra, and faces with sixteen TiMg4Ti8 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.95 Å) Ti–Ti bond lengths.
DOI: 10.17188/1704565
title: Materials Data on Ti3Nb(AlC)2 by Materials Project

description: Ti3Nb(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.90 Å. All Ti–C bond lengths are 2.10 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. In the third Ti site, 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 2.88 Å. All Nb–C bond lengths are 2.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Nb, and six equivalent Al atoms to form distorted AlTi3Nb3Al6 cuboctahedra that share corners with six equivalent AlTi3Nb3Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi3Nb3Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi3Nb3Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 3.07 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra.