cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1192726
title: Materials Data on K3Na(SeO4)2 by Materials Project

description: K3Na(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Se6+ atom.
DOI: 10.17188/1192727
title: Materials Data on CsF by Materials Project

description: CsF is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing CsF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 3.06 Å. F1- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192728
title: Materials Data on Mg4Nb2O9 by Materials Project

description: Mg4Nb2O9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with six equivalent NbO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (2.09 Å) and three longer (2.17 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with six MgO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are three shorter (2.04 Å) and three longer (2.24 Å) Mg–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with nine MgO6 octahedra, edges with three equivalent MgO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are three shorter (1.93 Å) and three longer (2.16 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mg2+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OMg3Nb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing OMg2Nb2 trigonal pyramids.
DOI: 10.17188/1192729
title: Materials Data on Nb3Si by Materials Project

description: Nb3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.62 Å) and one longer (2.66 Å) Nb–Si bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Nb–Si bond distances ranging from 2.60–2.72 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to three equivalent Si atoms. There are a spread of Nb–Si bond distances ranging from 2.59–2.87 Å. Si is bonded in a 9-coordinate geometry to nine Nb atoms.
DOI: 10.17188/1192730
title: Materials Data on PrSb by Materials Project

description: PrSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing PrSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Sb bond lengths are 3.22 Å. Sb3- is bonded to six equivalent Pr3+ atoms to form a mixture of edge and corner-sharing SbPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1192731
title: Materials Data on K3NaTh2O6 by Materials Project

description: K3NaTh2O6 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (2.70 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ThO6 octahedra, edges with two equivalent NaO6 octahedra, edges with four ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of K–O bond distances ranging from 2.76–2.97 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six KO6 octahedra, edges with six KO6 octahedra, and edges with six ThO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are four shorter (2.64 Å) and two longer (2.65 Å) Na–O bond lengths. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.35 Å) and two longer (2.36 Å) Th–O bond lengths. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with six KO6 octahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent ThO6 octahedra, and edges with six KO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. All Th–O bond lengths are 2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to three K1+, one Na1+, and two Th4+ atoms to form a mixture of distorted edge and corner-sharing OK3NaTh2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.
DOI: 10.17188/1192732
title: Materials Data on YGaO3 by Materials Project

description: YGaO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.51 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent GaO5 trigonal bipyramids and edges with three equivalent GaO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent GaO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.90–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form distorted OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ga3+ atoms to form OYGa3 trigonal pyramids that share corners with six equivalent OY3Ga tetrahedra, corners with six equivalent OYGa3 trigonal pyramids, and edges with three equivalent OY3Ga tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form distorted OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with four equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and an edgeedge with one OYGa3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ga3+ atom to form OY3Ga tetrahedra that share corners with ten OY3Ga tetrahedra, corners with two equivalent OYGa3 trigonal pyramids, edges with three equivalent OY3Ga tetrahedra, and edges with two equivalent OYGa3 trigonal pyramids.
DOI: 10.17188/1192733
title: Materials Data on LiInGeO4 by Materials Project

description: LiInGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent InO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent InO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 2.15–2.29 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of In–O bond distances ranging from 2.14–2.27 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent InO6 octahedra, an edgeedge with one InO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent In3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one In3+, and one Ge4+ atom to form distorted corner-sharing OLi2InGe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one In3+, and one Ge4+ atom.
DOI: 10.17188/1192734
title: Materials Data on Al7CoCu2 by Materials Project

description: Al7CoCu2 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.44–2.49 Å. Cu is bonded in a 10-coordinate geometry to two equivalent Cu and eight Al atoms. Both Cu–Cu bond lengths are 2.55 Å. There are a spread of Cu–Al bond distances ranging from 2.54–2.66 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Co and four equivalent Cu atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to one Co and three equivalent Cu atoms.
DOI: 10.17188/1192735
title: Materials Data on Ti3Au by Materials Project

description: Ti3Au crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Au atoms. Both Ti–Ti bond lengths are 2.56 Å. All Ti–Au bond lengths are 2.86 Å. Au is bonded to twelve equivalent Ti atoms to form a mixture of edge and face-sharing AuTi12 cuboctahedra.
DOI: 10.17188/1192736
title: Materials Data on Tm3Sb by Materials Project

description: Tm3Sb crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.09–3.21 Å. In the second Tm site, Tm is bonded in a distorted see-saw-like geometry to four equivalent Sb atoms. There are a spread of Tm–Sb bond distances ranging from 3.11–3.15 Å. In the third Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. There are one shorter (3.15 Å) and one longer (3.21 Å) Tm–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1192737
title: Materials Data on Ag3Ge5P6 by Materials Project

description: Ag3Ge5P6 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both Ag–P bond lengths are 2.55 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Ge–P bond lengths are 2.48 Å. In the second Ge3+ site, Ge3+ is bonded to four equivalent P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.35 Å. P3- is bonded to one Ag1+ and three Ge3+ atoms to form corner-sharing PAgGe3 tetrahedra.
DOI: 10.17188/1192738
title: Materials Data on BaNa(B3O5)3 by Materials Project

description: NaBa(B3O5)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.54 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms.
DOI: 10.17188/1192739
title: Materials Data on Nb4CrSe8 by Materials Project

description: Nb4CrSe8 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six equivalent Se2- atoms to form NbSe6 octahedra that share edges with six equivalent NbSe6 octahedra and faces with two equivalent CrSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.65 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form NbSe6 octahedra that share corners with four equivalent CrSe6 pentagonal pyramids and edges with six NbSe6 octahedra. There are two shorter (2.62 Å) and four longer (2.64 Å) Nb–Se bond lengths. Cr2+ is bonded to six equivalent Se2- atoms to form distorted CrSe6 pentagonal pyramids that share corners with twelve equivalent NbSe6 octahedra and faces with two equivalent NbSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–Se bond lengths are 2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nb+3.50+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SeNb3Cr trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1192740
title: Materials Data on Mn2NbP12 by Materials Project

description: NbMn2P12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight P+0.75- atoms. There are a spread of Nb–P bond distances ranging from 2.56–2.69 Å. Mn2+ is bonded to six P+0.75- atoms to form MnP6 octahedra that share corners with five PNbP3 tetrahedra and an edgeedge with one MnP6 octahedra. There are a spread of Mn–P bond distances ranging from 2.20–2.32 Å. There are six inequivalent P+0.75- sites. In the first P+0.75- site, P+0.75- is bonded in a distorted single-bond geometry to one Mn2+ and three P+0.75- atoms. There are a spread of P–P bond distances ranging from 2.20–2.24 Å. In the second P+0.75- site, P+0.75- is bonded to one Nb5+ and three P+0.75- atoms to form distorted PNbP3 tetrahedra that share corners with four equivalent MnP6 octahedra and corners with four PNbP3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of P–P bond distances ranging from 2.23–2.31 Å. In the third P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to one Nb5+, one Mn2+, and two P+0.75- atoms. The P–P bond length is 2.21 Å. In the fourth P+0.75- site, P+0.75- is bonded to one Nb5+, one Mn2+, and two P+0.75- atoms to form distorted PMnNbP2 tetrahedra that share a cornercorner with one MnP6 octahedra and corners with four PNbP3 tetrahedra. The corner-sharing octahedral tilt angles are 67°. The P–P bond length is 2.30 Å. In the fifth P+0.75- site, P+0.75- is bonded in a 4-coordinate geometry to one Nb5+, one Mn2+, and two P+0.75- atoms. In the sixth P+0.75- site, P+0.75- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and two P+0.75- atoms.
DOI: 10.17188/1192741
title: Materials Data on NaAsO3 by Materials Project

description: NaAsO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.82 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with five AsO4 tetrahedra, edges with four NaO6 octahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six AsO4 tetrahedra and edges with six NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.48 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–62°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six NaO6 octahedra and corners with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.66–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the fifth O2- site, O2- is bonded to three Na1+ and one As5+ atom to form distorted edge-sharing ONa3As tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one As5+ atom.
DOI: 10.17188/1192742
title: Materials Data on NaCuF3 by Materials Project

description: NaCuF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.70 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cu–F bond distances ranging from 1.91–2.31 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of Cu–F bond distances ranging from 1.91–2.29 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Cu–F bond distances ranging from 1.91–2.32 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Cu–F bond distances ranging from 1.91–2.28 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded to two Na1+ and two Cu2+ atoms to form distorted corner-sharing FNa2Cu2 tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and two Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two Cu2+ atoms.