cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714822
title: Materials Data on Nb3IrSe8 by Materials Project

description: Nb3IrSe8 is trigonal omega-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Nb3IrSe8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.54–2.71 Å. In the second Nb4+ site, Nb4+ is bonded to six Se2- atoms to form NbSe6 octahedra that share edges with two equivalent IrSe6 octahedra and edges with four equivalent NbSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.59–2.65 Å. Ir4+ is bonded to six Se2- atoms to form IrSe6 octahedra that share edges with six NbSe6 octahedra. There are two shorter (2.55 Å) and four longer (2.56 Å) Ir–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb4+ and one Ir4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Ir4+ atom.
DOI: 10.17188/1714823
title: Materials Data on CsLiCrO4 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: 10.17188/1714824
title: Materials Data on NaCuSO4F by Materials Project

description: NaCuSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–3.01 Å. The Na–F bond length is 2.20 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form distorted CuO4F2 octahedra that share corners with two equivalent CuO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (1.99 Å) and two longer (2.53 Å) Cu–O bond lengths. Both Cu–F bond lengths are 1.91 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1714825
title: Materials Data on GdV(SeO4)2 by Materials Project

description: GdV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.71 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.69 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.44 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Se4+ atom.
DOI: 10.17188/1714826
title: Materials Data on SrRe3Se4O11 by Materials Project

description: (SrRe3(Se2O5)2)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one SrRe3(Se2O5)2 sheet oriented in the (0, 1, 0) direction. In the SrRe3(Se2O5)2 sheet, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.78 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.78 Å) Re–O bond length. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.50 Å. The Re–O bond length is 1.71 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four Se and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.54 Å. The Re–O bond length is 1.70 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the second Se site, Se is bonded in a 3-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 2.93 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ atoms. In the fourth Se site, Se is bonded in a 2-coordinate geometry to two Re+6.67+ and one O2- atom. The Se–O bond length is 3.02 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.45 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. The O–O bond length is 1.31 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and one Se atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Re+6.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.37 Å. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Re+6.67+, and one Se atom.
DOI: 10.17188/1714827
title: Materials Data on AlMoO3 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: 10.17188/1714828
title: Materials Data on Tb2MgSe4 by Materials Project

description: MgTb2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six TbSe6 octahedra and edges with three TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with four equivalent TbSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four TbSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Tb–Se bond distances ranging from 2.85–2.92 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with eight TbSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent TbSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Tb–Se bond distances ranging from 2.86–2.94 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted corner-sharing SeTb3Mg trigonal pyramids.
DOI: 10.17188/1714829
title: Materials Data on KMnP2H5O9 by Materials Project

description: KMnP2H5O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.29 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. 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. In the fifth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mn2+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one P5+, and one H1+ atom.
DOI: 10.17188/1714831
title: Materials Data on LiSiC2 by Materials Project

description: LiSiC2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. All Li–C bond lengths are 2.53 Å. Si4+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. All Si–C bond lengths are 1.88 Å. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Li1+, two equivalent Si4+, and one C+2.50- atom. The C–C bond length is 1.42 Å.
DOI: 10.17188/1714832
title: Materials Data on H3W by Materials Project

description: WH3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. W3+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of W–H bond distances ranging from 1.81–2.11 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to three equivalent W3+ atoms. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to two equivalent W3+ atoms. In the third H1- site, H1- is bonded in a trigonal non-coplanar geometry to three equivalent W3+ atoms.
DOI: 10.17188/1714834
title: Materials Data on Ba3Ir(CN)3 by Materials Project

description: Ba3Ir(CN)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two Ba3Ir(CN)3 clusters. Ba2+ is bonded in a 1-coordinate geometry to one N3- atom. The Ba–N bond length is 2.78 Å. Ir5+ is bonded in a trigonal planar geometry to three equivalent C+0.67- atoms. All Ir–C bond lengths are 1.91 Å. C+0.67- is bonded in a 1-coordinate geometry to one Ir5+ and one N3- atom. The C–N bond length is 1.24 Å. N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C+0.67- atom.
DOI: 10.17188/1714835
title: Materials Data on BaSrN by Materials Project

description: BaSrN is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BaSrN sheets oriented in the (0, 0, 1) direction. Ba is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ba–N bond lengths are 2.75 Å. Sr is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Sr–N bond lengths are 2.67 Å. N is bonded to three equivalent Ba and three equivalent Sr atoms to form edge-sharing NBa3Sr3 octahedra.
DOI: 10.17188/1714836
title: Materials Data on Co3NiO8 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: 10.17188/1714837
title: Materials Data on Li4Co3NiO8 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: 10.17188/1714838
title: Materials Data on CaYMn2O6 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: 10.17188/1714839
title: Materials Data on Cr2CuAgS4 by Materials Project

description: Cr2AgCuS4 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.55 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. Ag1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.37–2.61 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.52 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cr3+ and one Cu1+ atom to form distorted SCr3Cu trigonal pyramids that share corners with four equivalent SCr3Ag tetrahedra and corners with two equivalent SCr3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three Cr3+ and one Ag1+ atom to form distorted SCr3Ag tetrahedra that share corners with two equivalent SCr3Ag tetrahedra and corners with four equivalent SCr3Cu trigonal pyramids. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, two equivalent Ag1+, and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Cr3+, one Ag1+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1714840
title: Materials Data on LiV3(TeO6)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: 10.17188/1714842
title: Materials Data on V2Fe3Co(PO4)6 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: 10.17188/1714843
title: Materials Data on Cs3BiBr6 by Materials Project

description: (Cs)2CsBiBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsBiBr6 framework. In the CsBiBr6 framework, Cs1+ is bonded to six equivalent Br1- atoms to form CsBr6 octahedra that share corners with six equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Br bond lengths are 3.42 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a linear geometry to one Cs1+ and one Bi3+ atom.
DOI: 10.17188/1714844
title: Materials Data on TmBe13 by Materials Project

description: Be13Tm crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.14 Å. In the second Be site, Be is bonded to ten Be and two equivalent Tm atoms to form distorted BeTm2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeTm2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.20–2.32 Å. Both Be–Tm bond lengths are 2.97 Å. Tm is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1714846
title: Materials Data on Mg2Ni by Materials Project

description: Mg2Ni is Fluorite structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are a spread of Mg–Ni bond distances ranging from 2.64–2.67 Å. In the second Mg site, Mg is bonded to four Ni atoms to form a mixture of edge and corner-sharing MgNi4 tetrahedra. There are two shorter (2.65 Å) and two longer (2.67 Å) Mg–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Mg atoms.
DOI: 10.17188/1714847
title: Materials Data on YbMn2 by Materials Project

description: YbMn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to four equivalent Yb and twelve Mn atoms. There are one shorter (3.34 Å) and three longer (3.37 Å) Yb–Yb bond lengths. There are a spread of Yb–Mn bond distances ranging from 3.22–3.25 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Yb and six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing MnYb6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.68 Å. In the second Mn site, Mn is bonded to six equivalent Yb and six Mn atoms to form a mixture of corner, edge, and face-sharing MnYb6Mn6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.93 Å) Mn–Mn bond lengths.
DOI: 10.17188/1714849
title: Materials Data on Mn3(P2O7)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: 10.17188/1714850
title: Materials Data on Na3RuF6 by Materials Project

description: Na3RuF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent RuF6 octahedra. All Na–F bond lengths are 2.96 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RuF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.18 Å. Ru3+ is bonded to six equivalent F1- atoms to form RuF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–F bond lengths are 2.01 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Ru3+ atom.