cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272088
title: Materials Data on Nd6S4N3Cl by Materials Project

description: Nd6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both Nd–N bond lengths are 2.49 Å. There are two shorter (2.89 Å) and one longer (2.92 Å) Nd–S bond lengths. There are one shorter (3.01 Å) and one longer (3.42 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 3-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.34 Å) and two longer (2.42 Å) Nd–N bond lengths. There are a spread of Nd–S bond distances ranging from 2.96–3.41 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Nd–N bond lengths. Both Nd–S bond lengths are 2.73 Å. Both Nd–Cl bond lengths are 3.08 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.36 Å) Nd–N bond lengths. Both Nd–S bond lengths are 2.84 Å. Both Nd–Cl bond lengths are 3.02 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Nd–N bond length is 2.20 Å. There are a spread of Nd–S bond distances ranging from 2.90–3.02 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Nd–N bond lengths are 2.41 Å. There are a spread of Nd–S bond distances ranging from 2.80–3.37 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent NNd4 tetrahedra, corners with two equivalent SNd4 trigonal pyramids, edges with two equivalent NNd4 tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. In the second N3- site, N3- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing NNd4 tetrahedra. In the third N3- site, N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent NNd4 tetrahedra, corners with two equivalent SNd4 trigonal pyramids, an edgeedge with one NNd4 tetrahedra, and an edgeedge with one SNd4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to six Nd3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the fourth S2- site, S2- is bonded to four Nd3+ atoms to form distorted SNd4 trigonal pyramids that share corners with four NNd4 tetrahedra, corners with two equivalent SNd4 trigonal pyramids, and edges with two NNd4 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to six Nd3+ atoms.
DOI: 10.17188/1272089
title: Materials Data on AuS5N5Cl4 by Materials Project

description: AuCl4(NS)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two AuCl4 clusters and two NS clusters. In each AuCl4 cluster, Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au5+ atom. In each NS cluster, there are three inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+1.80+ site, N+1.80+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+1.80+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.80+ atoms.
DOI: 10.17188/1272090
title: Materials Data on Hg2PO3F by Materials Project

description: Hg2PO3F crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Hg2PO3F sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.38–2.55 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. The P–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg1+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1272091
title: Materials Data on CaTaAlO5 by Materials Project

description: CaAlTaO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.54 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one Ta5+, and one Al3+ atom to form distorted corner-sharing OCa2TaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom.
DOI: 10.17188/1272092
title: Materials Data on K3LiSiO4 by Materials Project

description: K3LiSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.25 Å. In the third K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.65–2.72 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.08 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.74 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.87 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent KO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one KO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.66–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Si4+ atom.
DOI: 10.17188/1272093
title: Materials Data on V2MoO8 (SG:35) 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: 10.17188/1272094
title: Materials Data on K2U(WO5)2 (SG:62) 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: 10.17188/1272095
title: Materials Data on NaNiF3 by Materials Project

description: NaNiF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.75 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. All Ni–F bond lengths are 2.03 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to two equivalent Na1+ and two equivalent Ni2+ atoms to form distorted corner-sharing FNa2Ni2 tetrahedra.
DOI: 10.17188/1272096
title: Materials Data on Ba5Ru2ClO9 by Materials Project

description: Ba5Ru2O9Cl crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.59–3.10 Å. The Ba–Cl bond length is 3.25 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.64–3.12 Å. The Ba–Cl bond length is 2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.65–3.39 Å. The Ba–Cl bond length is 2.85 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.08 Å. Both Ba–Cl bond lengths are 3.38 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.94–2.12 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.95–2.12 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.50+ atom. Cl1- is bonded in a 2-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1272107
title: Materials Data on Na2Mg5(PO4)4 by Materials Project

description: Na2Mg5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.88 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.30 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.93–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.24 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 MgO6 octahedra, corners with three equivalent MgO5 trigonal bipyramids, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom.
DOI: 10.17188/1272108
title: Materials Data on Te4As2S(OF6)2 by Materials Project

description: As2Te4S(OF6)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two As2Te4S(OF6)2 clusters. there are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. In the second As1+ site, As1+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+, one O2-, and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–O bond length is 3.00 Å. The Te–F bond length is 3.07 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (2.90 Å) and one longer (2.96 Å) Te–F bond lengths. In the third Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two Te4+ atoms. The Te–Te bond length is 2.72 Å. In the fourth Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Te4+ and two F1- atoms. There are one shorter (3.04 Å) and one longer (3.11 Å) Te–F bond lengths. S2- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and two Te4+ atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As1+ and one Te4+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As1+ atom.
DOI: 10.17188/1272109
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1272110
title: Materials Data on AgTeO3 (SG:11) 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: 10.7302/pvyq-wp25
title: Computed tomography voxel dataset for ummz:herps:177463-LEIOPELMA HOCHSTETTERI-WholeBody
DOI: 10.17188/1272111
title: Materials Data on PdSeO4 by Materials Project

description: PdSeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. Se4+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.70 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd4+ and one Se4+ atom.
DOI: 10.17188/1272112
title: Materials Data on KNaMg2Si4(O5F)2 by Materials Project

description: KNaMg2Si4(O5F)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve equivalent SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.12–3.26 Å. Na1+ is bonded to four equivalent O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO4F2 octahedra. All Na–O bond lengths are 2.28 Å. Both Na–F bond lengths are 2.24 Å. Mg2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent NaO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra, corners with two equivalent MgO4F2 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Mg2+ atoms.