cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677899
title: Materials Data on Li2Cu2Si8O19 by Materials Project

description: Li2Cu2Si8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.18 Å) Li–O bond lengths. Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with four SiO4 tetrahedra and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.06 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with three equivalent CuO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CuO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms.
DOI: 10.17188/1677900
title: Materials Data on Sm2Ga3Cu by Materials Project

description: Sm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 2.97 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.45 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Sm–Cu bond lengths are 3.24 Å. There are six shorter (3.03 Å) and three longer (3.44 Å) Sm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Sm and four Ga atoms. There are three shorter (2.58 Å) and one longer (3.16 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sm, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1677901
title: Materials Data on AlCuTe2 by Materials Project

description: CuAlTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Cu–Te bond lengths are 3.04 Å. Al3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Al–Te bond lengths are 3.04 Å. Te2- is bonded in a body-centered cubic geometry to four equivalent Cu1+ and four equivalent Al3+ atoms.
DOI: 10.17188/1677903
title: Materials Data on CoB4O7 by Materials Project

description: Co(B4O7) crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with ten BO4 tetrahedra. There are four shorter (2.06 Å) and one longer (2.09 Å) Co–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six BO4 tetrahedra and corners with two equivalent CoO5 trigonal bipyramids. There is two shorter (1.45 Å) and two longer (1.56 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CoO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms.
DOI: 10.17188/1677904
title: Materials Data on LiCrPO4F 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: 10.17188/1677905
title: Materials Data on NbSb by Materials Project

description: Nb(Sb) is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing NbSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Nb–Sb bond lengths are 2.83 Å. Sb3- is bonded to six equivalent Nb3+ atoms to form a mixture of distorted edge and corner-sharing SbNb6 pentagonal pyramids.
DOI: 10.17188/1677906
title: Materials Data on MgAlO3 by Materials Project

description: MgAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Mg–O bond lengths are 2.60 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.84 Å. O is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Al atoms.
DOI: 10.17188/1677907
title: Materials Data on CeTl(WO4)2 by Materials Project

description: CeTl(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.87 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.85–2.13 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent W6+ and two equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+, one W6+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, two equivalent W6+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one W6+, and one Tl1+ atom.
DOI: 10.17188/1677908
title: Materials Data on CsUTe3Au by Materials Project

description: CsAuUTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.92 Å) and two longer (4.04 Å) Cs–Te bond lengths. U6+ is bonded to six Te2- atoms to form distorted UTe6 octahedra that share corners with two equivalent UTe6 octahedra, edges with two equivalent UTe6 octahedra, and edges with four equivalent AuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.06 Å) and four longer (3.10 Å) U–Te bond lengths. Au1- is bonded to four Te2- atoms to form distorted AuTe4 tetrahedra that share corners with two equivalent AuTe4 tetrahedra and edges with four equivalent UTe6 octahedra. There are two shorter (2.75 Å) and two longer (2.84 Å) Au–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U6+, and two equivalent Au1- atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U6+, and one Au1- atom.
DOI: 10.17188/1677909
title: Materials Data on K2Mg5(Si2O5)6 by Materials Project

description: K2Mg5Si12O30 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. All K–O bond lengths are 3.06 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.65 Å) and six longer (3.03 Å) K–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three equivalent MgO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. There are two 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 MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Si4+ atom. 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 3-coordinate geometry to one K1+, two Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms.
DOI: 10.17188/1677911
title: Materials Data on ZnAu4 by Materials Project

description: Au4Zn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au+0.50- sites. In the first Au+0.50- site, Au+0.50- is bonded in a 12-coordinate geometry to three equivalent Au+0.50- and three equivalent Zn2+ atoms. All Au–Au bond lengths are 2.98 Å. All Au–Zn bond lengths are 2.72 Å. In the second Au+0.50- site, Au+0.50- is bonded to twelve Au+0.50- atoms to form a mixture of face, edge, and corner-sharing AuAu12 cuboctahedra. There are three shorter (2.95 Å) and six longer (2.98 Å) Au–Au bond lengths. Zn2+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.50- atoms.
DOI: 10.17188/1677912
title: Materials Data on Nd2Hf2O7 by Materials Project

description: Nd2Hf2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.61 Å) Nd–O bond lengths. Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded to four equivalent Nd3+ atoms to form corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1677913
title: Materials Data on Mn2H2SO6 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: 10.17188/1677914
title: Materials Data on NiPO4 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: 10.17188/1677915
title: Materials Data on IrN5Cl3 by Materials Project

description: IrN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four IrN4Cl ribbons oriented in the (1, 0, 0) direction. In each IrN4Cl ribbon, Ir4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There are a spread of Ir–N bond distances ranging from 1.74–1.86 Å. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Ir4+ atom. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 150 degrees geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.74 Å. Cl1- is bonded in a distorted linear geometry to two equivalent N+0.20- atoms.
DOI: 10.17188/1677916
title: Materials Data on BaLi2MnV2O8 by Materials Project

description: Li2BaV2MnO8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 65°. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent LiO4 tetrahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent MnO6 octahedra. There are six shorter (2.89 Å) and six longer (3.09 Å) Ba–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four equivalent LiO4 tetrahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, corners with six equivalent VO4 tetrahedra, and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ba2+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+, three equivalent Ba2+, and one V5+ atom.
DOI: 10.17188/1677917
title: Materials Data on Li2MnFe(BO3)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: 10.17188/1677919
title: Materials Data on Er4CoB13 by Materials Project

description: Er4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Er3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Er–B bond distances ranging from 2.55–2.89 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.15 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Er3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.11 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Er3+ and three B+1.15- atoms. There is two shorter (1.78 Å) and one longer (1.87 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Er3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.80 Å.
DOI: 10.17188/1677920
title: Materials Data on Li7Mn11O24 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: 10.17188/1677921
title: Materials Data on Mn(FeN)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: 10.17188/1677923
title: Materials Data on Gd3Cd by Materials Project

description: Gd3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Cd atoms to form distorted GdGd8Cd4 cuboctahedra that share corners with four equivalent CdGd12 cuboctahedra, corners with fourteen equivalent GdGd8Cd4 cuboctahedra, edges with six equivalent CdGd12 cuboctahedra, edges with twelve equivalent GdGd8Cd4 cuboctahedra, faces with four equivalent CdGd12 cuboctahedra, and faces with sixteen equivalent GdGd8Cd4 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.38–3.62 Å. There are two shorter (3.39 Å) and two longer (3.50 Å) Gd–Cd bond lengths. Cd is bonded to twelve equivalent Gd atoms to form CdGd12 cuboctahedra that share corners with six equivalent CdGd12 cuboctahedra, corners with twelve equivalent GdGd8Cd4 cuboctahedra, edges with eighteen equivalent GdGd8Cd4 cuboctahedra, faces with eight equivalent CdGd12 cuboctahedra, and faces with twelve equivalent GdGd8Cd4 cuboctahedra.
DOI: 10.17188/1677924
title: Materials Data on Er3(Al3Ru)4 by Materials Project

description: Er3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Er–Ru bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Ru atoms.
DOI: 10.17188/1677925
title: Materials Data on K3W2N5 by Materials Project

description: K3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.33 Å. In the second K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.69–3.02 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 2.89–3.31 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four N3- atoms. There are two shorter (2.71 Å) and two longer (2.77 Å) K–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.77–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two W6+ atoms.
DOI: 10.17188/1677926
title: Materials Data on Ce3ZrSb5 by Materials Project

description: Ce3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.34 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbCe5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.