cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710893
title: Materials Data on Lu2Ga8Co by Materials Project

description: Lu2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.99 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.91 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.
DOI: 10.17188/1710894
title: Materials Data on Na2Li4Mn2C4SO16 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: 10.17188/1710895
title: Materials Data on MnSeO4 by Materials Project

description: MnSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two MnSeO4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Mn–O bond distances ranging from 1.88–2.46 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom.
DOI: 10.17188/1710896
title: Materials Data on K2Cr2AsO10 by Materials Project

description: K2Cr2AsO10 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one AsO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.86 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two CrO4 tetrahedra. There is two shorter (1.70 Å) and two longer (1.76 Å) As–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K and one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Cr, and one As atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two K, one Cr, and one As atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one Cr atom.
DOI: 10.17188/1710897
title: Materials Data on MnHgO3 by Materials Project

description: MnHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Hg–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Mn4+ and four equivalent Hg2+ atoms.
DOI: 10.17188/1710898
title: Materials Data on Li4MnV3(P2O7)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: 10.17188/1710899
title: Materials Data on Er5(Co2Si7)2 by Materials Project

description: Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.30 Å) and three longer (2.32 Å) Co–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.58 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Er3+, one Co+2.25+, and two Si+1.71- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Er3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.59 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Er3+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms.
DOI: 10.17188/1710900
title: Materials Data on Sr3Yb2(GeO4)3 by Materials Project

description: Sr3Yb2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.57 Å) and four longer (2.70 Å) Sr–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Yb–O bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Yb3+, and one Ge4+ atom.
DOI: 10.17188/1710901
title: Materials Data on RbNaUSi2O9 by Materials Project

description: RbNaUSi2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.22 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. There are two inequivalent U sites. In the first U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.86–2.27 Å. In the second U site, U is bonded to six O atoms to form UO6 octahedra that share corners with four SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.88–2.26 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb, one Na, and one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Rb, one Na, and one U atom. In the third O site, O is bonded in a 1-coordinate geometry to one Rb, one U, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Rb, one Na, one U, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Si atom. In the ninth O site, O is bonded in a water-like geometry to one Rb and one Na atom.
DOI: 10.17188/1710902
title: Materials Data on Er(Co2B)6 by Materials Project

description: ErCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Er–B bond lengths are 3.02 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. All Co–B bond lengths are 2.11 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Er3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1710903
title: Materials Data on Li(CoO2)3 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: 10.17188/1710904
title: Materials Data on La4Fe3NiO12 by Materials Project

description: La4Fe3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.86 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. 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 25–26°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are four shorter (1.99 Å) and two longer (2.06 Å) Fe–O bond lengths. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are two shorter (2.05 Å) and four longer (2.06 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Fe3+, and one Ni3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ni3+ atom.
DOI: 10.17188/1710905
title: Materials Data on SmRu2 by Materials Project

description: SmRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Ru atoms. There are nine shorter (3.13 Å) and three longer (3.26 Å) Sm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Sm and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. In the second Ru site, Ru is bonded to six equivalent Sm and six Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.72 Å) Ru–Ru bond lengths.
DOI: 10.17188/1710906
title: Materials Data on LiHf2N3 by Materials Project

description: LiHf2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to five N3- atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent LiN5 trigonal bipyramids, corners with six equivalent HfN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are a spread of Li–N bond distances ranging from 2.14–2.54 Å. Hf4+ is bonded to five N3- atoms to form HfN5 trigonal bipyramids that share corners with three equivalent LiN5 trigonal bipyramids, corners with five equivalent HfN5 trigonal bipyramids, edges with two equivalent LiN5 trigonal bipyramids, and edges with four equivalent HfN5 trigonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.01–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NLi3Hf2 trigonal bipyramids. In the second N3- site, N3- is bonded to one Li1+ and four equivalent Hf4+ atoms to form a mixture of corner and edge-sharing NLiHf4 trigonal bipyramids.
DOI: 10.17188/1710907
title: Materials Data on CaAsNO11 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: 10.17188/1710908
title: Materials Data on Cr2OF2 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: 10.17188/1710909
title: Materials Data on Dy4Al3Fe5 by Materials Project

description: Dy4Fe5Al3 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, six Fe, and six equivalent Al atoms. All Dy–Dy bond lengths are 3.26 Å. There are three shorter (2.96 Å) and three longer (3.15 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.19 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, nine Fe, and three equivalent Al atoms. The Dy–Dy bond length is 3.06 Å. There are six shorter (3.09 Å) and three longer (3.14 Å) Dy–Fe bond lengths. All Dy–Al bond lengths are 3.14 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, three equivalent Fe, and three equivalent Al atoms to form FeDy6Al3Fe3 cuboctahedra that share corners with six equivalent FeDy6Fe6 cuboctahedra, corners with six equivalent AlDy6Al4Fe2 cuboctahedra, edges with six equivalent FeDy6Al3Fe3 cuboctahedra, faces with nine equivalent AlDy6Al4Fe2 cuboctahedra, and faces with eleven FeDy6Al3Fe3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. All Fe–Al bond lengths are 2.72 Å. In the second Fe site, Fe is bonded to six Dy and six Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with eight FeDy6Fe6 cuboctahedra, corners with ten equivalent AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Fe6 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with four equivalent AlDy6Al4Fe2 cuboctahedra, and faces with fourteen FeDy6Al3Fe3 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.70 Å) Fe–Fe bond lengths. Al is bonded to six Dy, two equivalent Fe, and four equivalent Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent AlDy6Al4Fe2 cuboctahedra, corners with fourteen FeDy6Fe6 cuboctahedra, edges with two equivalent AlDy6Al4Fe2 cuboctahedra, edges with four equivalent FeDy6Fe6 cuboctahedra, faces with eight equivalent AlDy6Al4Fe2 cuboctahedra, and faces with ten FeDy6Al3Fe3 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.75 Å) Al–Al bond lengths.
DOI: 10.17188/1710911
title: Materials Data on Na5Hf2F13 by Materials Project

description: Na5Hf2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.32 Å) and four longer (2.60 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent HfF7 pentagonal bipyramids, an edgeedge with one HfF7 pentagonal bipyramid, and edges with two equivalent NaF6 pentagonal pyramids. There are four shorter (2.33 Å) and two longer (2.40 Å) Na–F bond lengths. Hf4+ is bonded to seven F1- atoms to form distorted HfF7 pentagonal bipyramids that share a cornercorner with one HfF7 pentagonal bipyramid, corners with four equivalent NaF6 pentagonal pyramids, and an edgeedge with one NaF6 pentagonal pyramid. There are a spread of Hf–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing FNa3Hf tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Hf4+ atom to form a mixture of edge and corner-sharing FNa3Hf tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Hf4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Hf4+ atoms.