cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1186806
title: Materials Data on ZrO by Materials Project

description: ZrO is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.31 Å. O2- is bonded to six equivalent Zr2+ atoms to form a mixture of corner and edge-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186807
title: Materials Data on Mn3PdN by Materials Project

description: Mn3PdN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Pd and two equivalent N atoms. All Mn–Pd bond lengths are 2.79 Å. Both Mn–N bond lengths are 1.97 Å. Pd is bonded to twelve equivalent Mn atoms to form PdMn12 cuboctahedra that share corners with twelve equivalent PdMn12 cuboctahedra, faces with six equivalent PdMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent PdMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186808
title: Materials Data on Mn(NbS2)3 by Materials Project

description: MnNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent MnS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one MnS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.49 Å) and three longer (2.52 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent MnS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Mn–S bond lengths are 2.49 Å. S2- is bonded in a rectangular see-saw-like geometry to three Nb+3.33+ and one Mn2+ atom.
DOI: 10.17188/1186810
title: Materials Data on TaRh3 by Materials Project

description: Rh3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Rh atoms to form TaRh12 cuboctahedra that share corners with twelve equivalent TaRh12 cuboctahedra, edges with twenty-four equivalent RhTa4Rh8 cuboctahedra, faces with six equivalent TaRh12 cuboctahedra, and faces with twelve equivalent RhTa4Rh8 cuboctahedra. All Ta–Rh bond lengths are 2.76 Å. Rh is bonded to four equivalent Ta and eight equivalent Rh atoms to form distorted RhTa4Rh8 cuboctahedra that share corners with twelve equivalent RhTa4Rh8 cuboctahedra, edges with eight equivalent TaRh12 cuboctahedra, edges with sixteen equivalent RhTa4Rh8 cuboctahedra, faces with four equivalent TaRh12 cuboctahedra, and faces with fourteen equivalent RhTa4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.76 Å.
DOI: 10.17188/1186811
title: Materials Data on ZrBeSi by Materials Project

description: ZrBeSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Be–Si bond lengths are 2.16 Å. Zr2+ is bonded to six equivalent Si4- atoms to form a mixture of corner, edge, and face-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Si bond lengths are 2.82 Å. Si4- is bonded in a distorted trigonal planar geometry to three equivalent Be2+ and six equivalent Zr2+ atoms.
DOI: 10.17188/1186812
title: Materials Data on Ge2Mo by Materials Project

description: MoGe2 is Protactinium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded in a distorted q6 geometry to ten equivalent Ge atoms. There are eight shorter (2.72 Å) and two longer (2.80 Å) Mo–Ge bond lengths. Ge is bonded in a distorted q6 geometry to five equivalent Mo and five equivalent Ge atoms. There are one shorter (2.67 Å) and four longer (2.78 Å) Ge–Ge bond lengths.
DOI: 10.17188/1186813
title: Materials Data on Ta5Si3 by Materials Project

description: Ta5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.60–2.87 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Ta–Si bond lengths are 2.66 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms.
DOI: 10.17188/1186814
title: Materials Data on MnSe by Materials Project

description: MnSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing MnSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Mn–Se bond lengths are 2.68 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1186815
title: Materials Data on Np by Materials Project

description: Np is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Np is bonded in a distorted body-centered cubic geometry to eight equivalent Np atoms. All Np–Np bond lengths are 2.85 Å.
DOI: 10.17188/1186816
title: Materials Data on NiMoP2 by Materials Project

description: NiMoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent P3- atoms to form distorted MoP6 pentagonal pyramids that share corners with twelve equivalent NiP6 octahedra, edges with six equivalent MoP6 pentagonal pyramids, and faces with two equivalent NiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Mo–P bond lengths are 2.47 Å. Ni2+ is bonded to six equivalent P3- atoms to form NiP6 octahedra that share corners with twelve equivalent MoP6 pentagonal pyramids, edges with six equivalent NiP6 octahedra, and faces with two equivalent MoP6 pentagonal pyramids. All Ni–P bond lengths are 2.31 Å. P3- is bonded in a 6-coordinate geometry to three equivalent Mo4+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1186817
title: Materials Data on Y3Al3NiGe2 by Materials Project

description: Y3NiAl3Ge2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to one Ni, six equivalent Al, and four equivalent Ge atoms. The Y–Ni bond length is 2.81 Å. There are four shorter (3.22 Å) and two longer (3.31 Å) Y–Al bond lengths. All Y–Ge bond lengths are 2.98 Å. Ni is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Al atoms. All Ni–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Y, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms to form a mixture of distorted edge, face, and corner-sharing AlY6Al2Ni2Ge2 tetrahedra. Both Al–Al bond lengths are 2.74 Å. Both Al–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Al atoms.
DOI: 10.17188/1186818
title: Materials Data on ScGe2 by Materials Project

description: ScGe2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–3.08 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six equivalent Sc and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.75 Å.
DOI: 10.17188/1186819
title: Materials Data on YGe2 by Materials Project

description: YGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded to twelve equivalent Ge atoms to form a mixture of distorted edge and face-sharing YGe12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.49 Å) Y–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ge atoms. There are two shorter (2.54 Å) and one longer (2.60 Å) Ge–Ge bond lengths.
DOI: 10.17188/1186820
title: Materials Data on Y2GeRh3 by Materials Project

description: Y2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to four equivalent Y, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.09 Å) and three longer (3.37 Å) Y–Y bond lengths. There are three shorter (2.93 Å) and six longer (3.21 Å) Y–Rh bond lengths. All Y–Ge bond lengths are 3.27 Å. Rh is bonded to six equivalent Y, four equivalent Rh, and two equivalent Ge atoms to form distorted RhY6Ge2Rh4 cuboctahedra that share corners with four equivalent GeY6Rh6 cuboctahedra, corners with fourteen equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent RhY6Ge2Rh4 cuboctahedra, faces with six equivalent GeY6Rh6 cuboctahedra, and faces with twelve equivalent RhY6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.81 Å. Both Rh–Ge bond lengths are 2.57 Å. Ge is bonded to six equivalent Y and six equivalent Rh atoms to form distorted GeY6Rh6 cuboctahedra that share corners with six equivalent GeY6Rh6 cuboctahedra, corners with twelve equivalent RhY6Ge2Rh4 cuboctahedra, edges with six equivalent GeY6Rh6 cuboctahedra, and faces with eighteen equivalent RhY6Ge2Rh4 cuboctahedra.
DOI: 10.17188/1186821
title: Materials Data on YOF by Materials Project

description: YOF crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. All Y–O bond lengths are 2.26 Å. All Y–F bond lengths are 2.51 Å. O2- is bonded to four equivalent Y3+ atoms to form distorted OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra, corners with twelve equivalent FY4 tetrahedra, edges with two equivalent FY4 tetrahedra, and edges with four equivalent OY4 tetrahedra. F1- is bonded to four equivalent Y3+ atoms to form distorted FY4 tetrahedra that share corners with four equivalent FY4 tetrahedra, corners with twelve equivalent OY4 tetrahedra, edges with two equivalent OY4 tetrahedra, and edges with four equivalent FY4 tetrahedra.
DOI: 10.17188/1186822
title: Materials Data on K2S by Materials Project

description: K2S is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing KS4 tetrahedra. All K–S bond lengths are 3.23 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1186829
title: Materials Data on Pr3(NiGe)4 by Materials Project

description: Pr3(NiGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to eight equivalent Ni and four equivalent Ge atoms to form a mixture of edge and face-sharing PrNi8Ge4 cuboctahedra. All Pr–Ni bond lengths are 3.18 Å. All Pr–Ge bond lengths are 3.19 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Ni and eight Ge atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) Pr–Ni bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.18–3.22 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to six Pr, one Ni, and two equivalent Ge atoms. The Ni–Ni bond length is 2.40 Å. Both Ni–Ge bond lengths are 2.40 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.40–2.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ni atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Pr and three Ni atoms.
DOI: 10.17188/1186830
title: Materials Data on Na2PdS2 by Materials Project

description: Na2PdS2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five S2- atoms to form distorted corner-sharing NaS5 trigonal bipyramids. There are a spread of Na–S bond distances ranging from 2.84–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.96–3.30 Å. Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Pd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1186831
title: Materials Data on NaVS2 by Materials Project

description: NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form distorted NaS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–S bond lengths are 2.84 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–S bond lengths are 2.46 Å. S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186832
title: Materials Data on NaVS2 by Materials Project

description: NaVS2 is Caswellsilverite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form distorted NaS6 pentagonal pyramids that share corners with nine equivalent VS6 octahedra, edges with three equivalent VS6 octahedra, edges with six equivalent NaS6 pentagonal pyramids, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are three shorter (2.85 Å) and three longer (2.89 Å) Na–S bond lengths. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with nine equivalent NaS6 pentagonal pyramids, edges with six equivalent VS6 octahedra, edges with three equivalent NaS6 pentagonal pyramids, and a faceface with one NaS6 pentagonal pyramid. All V–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent V3+ atoms to form edge-sharing SNa3V3 octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent V3+ atoms.
DOI: 10.17188/1186833
title: Materials Data on NaYS2 by Materials Project

description: NaYS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent YS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.94 Å. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent YS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Y–S bond lengths are 2.76 Å. S2- is bonded to three equivalent Na1+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing SNa3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1186834
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NbSe2 sheet oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form edge-sharing NbSe6 octahedra. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1186835
title: Materials Data on Nb3Si by Materials Project

description: Nb3Si crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Si atoms. Both Nb–Nb bond lengths are 2.56 Å. All Nb–Si bond lengths are 2.87 Å. Si is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing SiNb12 cuboctahedra.
DOI: 10.17188/1186836
title: Materials Data on Ho2Co17 by Materials Project

description: Ho2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.93–3.25 Å. In the second Ho site, Ho is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Ho–Co bond distances ranging from 2.88–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ho and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.32–2.67 Å. In the second Co site, Co is bonded to two equivalent Ho and ten Co atoms to form CoHo2Co10 cuboctahedra that share corners with fourteen CoHo2Co10 cuboctahedra, edges with six equivalent CoHo3Co9 cuboctahedra, and faces with ten CoHo2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.40 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Ho and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.54 Å. In the fourth Co site, Co is bonded to three Ho and nine Co atoms to form a mixture of distorted face, edge, and corner-sharing CoHo3Co9 cuboctahedra. Both Co–Co bond lengths are 2.41 Å.
DOI: 10.17188/1186837
title: Materials Data on LiMnSe2 by Materials Project

description: LiMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent LiSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.56 Å) and three longer (3.16 Å) Li–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent LiSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are one shorter (2.31 Å) and three longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and one Mn3+ atom to form SeLi3Mn tetrahedra that share corners with six equivalent SeLi3Mn3 octahedra, corners with six equivalent SeLi3Mn tetrahedra, and edges with three equivalent SeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted SeLi3Mn3 octahedra that share corners with six equivalent SeLi3Mn tetrahedra, edges with six equivalent SeLi3Mn3 octahedra, and edges with three equivalent SeLi3Mn tetrahedra.
DOI: 10.17188/1186838
title: Materials Data on NaMnSe2 by Materials Project

description: NaMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent NaSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.92 Å) and three longer (3.16 Å) Na–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. There are one shorter (2.30 Å) and three longer (2.54 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one Mn3+ atom. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Mn3+ atoms to form distorted edge-sharing SeNa3Mn3 octahedra.
DOI: 10.17188/1186839
title: Materials Data on Ca2BN2F by Materials Project

description: Ca2BN2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three N3- and three equivalent F1- atoms to form distorted CaN3F3 octahedra that share corners with five equivalent CaN5F octahedra and edges with seven CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are one shorter (2.33 Å) and two longer (2.58 Å) Ca–N bond lengths. There are two shorter (2.37 Å) and one longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N3- and one F1- atom to form a mixture of edge and corner-sharing CaN5F octahedra. The corner-sharing octahedra tilt angles range from 2–71°. There are a spread of Ca–N bond distances ranging from 2.39–2.65 Å. The Ca–F bond length is 2.47 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. F1- is bonded to four Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.