cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1652721
title: Materials Data on Ba2Ca3TlCu4O11 by Materials Project

description: TlBa2Ca3Cu4O11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.99 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.50 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.66 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. Tl3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.35 Å) Tl–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.25+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.25+, and one Tl3+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Ba2+ and two equivalent Tl3+ atoms.
DOI: 10.17188/1652722
title: Materials Data on K3VF6 by Materials Project

description: K3VF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent VF6 octahedra. All K–F bond lengths are 3.17 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five K1+ and one V3+ atom.
DOI: 10.17188/1652723
title: Materials Data on WNCl6 by Materials Project

description: (WCl6)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four tungsten(vi) chloride molecules.
DOI: 10.17188/1652724
title: Materials Data on NdH6(CO3)3 by Materials Project

description: NdC3H4O8H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one NdC3H4O8 framework. In the NdC3H4O8 framework, Nd2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom.
DOI: 10.17188/1652725
title: Materials Data on LiV3OF11 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: 10.17188/1652726
title: Materials Data on CeMg by Materials Project

description: CeMg is alpha Samarium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with three equivalent MgCe4Mg8 cuboctahedra, edges with fifteen CeCe8Mg4 cuboctahedra, faces with eight CeCe8Mg4 cuboctahedra, and faces with twelve MgCe6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.28 Å. There are four shorter (3.36 Å) and two longer (3.60 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with seven MgCe6Mg6 cuboctahedra, edges with eleven CeCe8Mg4 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten CeCe8Mg4 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.26 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.51 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with four equivalent MgCe4Mg8 cuboctahedra, edges with fourteen CeCe8Mg4 cuboctahedra, faces with six CeCe8Mg4 cuboctahedra, and faces with fourteen MgCe6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are two shorter (3.46 Å) and two longer (3.52 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe6Mg6 cuboctahedra, edges with four equivalent CeCe8Mg4 cuboctahedra, edges with fourteen MgCe4Mg8 cuboctahedra, faces with six MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.37 Å. In the second Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with three equivalent CeCe8Mg4 cuboctahedra, edges with fifteen MgCe4Mg8 cuboctahedra, faces with eight MgCe6Mg6 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are two shorter (3.19 Å) and two longer (3.21 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven CeCe6Mg6 cuboctahedra, edges with eleven MgCe4Mg8 cuboctahedra, faces with ten MgCe6Mg6 cuboctahedra, and faces with ten CeCe8Mg4 cuboctahedra. Both Ce–Ce bond lengths are 3.21 Å.
DOI: 10.17188/1652727
title: Materials Data on Ho4(Al8Pt3)3 by Materials Project

description: Ho4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Ho–Pt bond distances ranging from 3.29–3.55 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.24 Å. In the second Ho site, Ho is bonded in a 9-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Ho–Pt bond distances ranging from 3.29–3.55 Å. There are a spread of Ho–Al bond distances ranging from 3.08–3.23 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Ho and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.75 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Ho and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Ho and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.61 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two Ho and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.76 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Ho and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.55–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Ho and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlHoPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Ho and four Pt atoms to form a mixture of distorted corner and edge-sharing AlHoPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Ho and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Ho and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Ho and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Ho and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Ho and three Pt atoms. In the ninth Al site, Al is bonded to one Ho and four Pt atoms to form a mixture of distorted corner and edge-sharing AlHoPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Ho and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Ho and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Ho and two Pt atoms.
DOI: 10.17188/1652728
title: Materials Data on V3(O2F)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: 10.17188/1652729
title: Materials Data on Li11Mn12(BO3)12 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: 10.17188/1652730
title: Materials Data on Li3YBr6 by Materials Project

description: Li3YBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent YBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.96 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent YBr6 octahedra, corners with four equivalent LiBr6 octahedra, edges with two equivalent YBr6 octahedra, and edges with four equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.76–2.93 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Y–Br bond distances ranging from 2.80–2.82 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Y3+ atom.
DOI: 10.17188/1652732
title: Materials Data on LiFe2(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: 10.17188/1652733
title: Materials Data on Li6Fe9(PO4)8 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: 10.17188/1652736
title: Materials Data on USi2RuRh by Materials Project

description: URuRhSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U3+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with eight equivalent RuSi4 tetrahedra, corners with eight equivalent RhSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with four equivalent RuSi4 tetrahedra, edges with four equivalent RhSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.14 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RhSi4 tetrahedra. All Ru–Si bond lengths are 2.41 Å. Rh3+ is bonded to four equivalent Si4- atoms to form RhSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RhSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Rh–Si bond lengths are 2.41 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, two equivalent Ru2+, two equivalent Rh3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1652737
title: Materials Data on Mn2Bi3O7 by Materials Project

description: Mn2Bi3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mn+2.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 2.02–2.35 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn+2.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Mn+2.50+ and three equivalent Bi3+ atoms to form distorted corner-sharing OMnBi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn+2.50+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn+2.50+ and three Bi3+ atoms.
DOI: 10.17188/1652738
title: Materials Data on Al7Cu2Rh by Materials Project

description: RhCu2Al7 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Rh is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Rh–Al bond distances ranging from 2.52–2.56 Å. Cu is bonded in a 8-coordinate geometry to two equivalent Cu and eight Al atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Al bond distances ranging from 2.55–2.63 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the second Al site, Al is bonded in a 1-coordinate geometry to one Rh and four equivalent Cu atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to one Rh and three equivalent Cu atoms.
DOI: 10.17188/1652739
title: Materials Data on MgSc4(Si2O7)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: 10.17188/1652740
title: Materials Data on Fe3Te3ClO10 by Materials Project

description: Fe3Te3O10Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–58°. There are a spread of Fe–O bond distances ranging from 2.02–2.14 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–1.99 Å. The Te–Cl bond length is 2.93 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.97 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. The Te–Cl bond length is 2.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded to four Fe3+ atoms to form distorted edge-sharing OFe4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.
DOI: 10.17188/1652741
title: Materials Data on NdSiIr by Materials Project

description: NdIrSi crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Si atoms. There are three shorter (3.12 Å) and one longer (3.46 Å) Nd–Ir bond lengths. There are one shorter (3.13 Å) and three longer (3.20 Å) Nd–Si bond lengths. Ir is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Si atoms. All Ir–Si bond lengths are 2.34 Å. Si is bonded in a 3-coordinate geometry to four equivalent Nd and three equivalent Ir atoms.
DOI: 10.17188/1652742
title: Materials Data on Ce2MnN3F by Materials Project

description: Ce2MnN3F crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to five N3- and four equivalent F1- atoms. There are one shorter (2.29 Å) and four longer (2.48 Å) Ce–N bond lengths. All Ce–F bond lengths are 2.83 Å. In the second Ce4+ site, Ce4+ is bonded in a 1-coordinate geometry to eight N3- and one F1- atom. There are four shorter (2.63 Å) and four longer (2.84 Å) Ce–N bond lengths. The Ce–F bond length is 2.32 Å. Mn2+ is bonded to five N3- and one F1- atom to form distorted corner-sharing MnN5F octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (1.97 Å) and one longer (2.13 Å) Mn–N bond lengths. The Mn–F bond length is 2.52 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ce4+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to five Ce4+ and one Mn2+ atom. F1- is bonded in a 1-coordinate geometry to five Ce4+ and one Mn2+ atom.