cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1190639
title: Materials Data on KTaGeO5 by Materials Project

description: KTaGeO5 crystallizes in the orthorhombic Pna2_1 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 2.75–3.23 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 2.74–3.32 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 GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 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 GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Ta5+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ta5+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ta5+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ta5+ atoms.
DOI: 10.17188/1190640
title: Materials Data on Li12Al3Si4 by Materials Project

description: Li12Al3Si4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to two equivalent Al and three equivalent Si atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Li–Al bond lengths. There are a spread of Li–Si bond distances ranging from 2.63–2.76 Å. Al is bonded to eight equivalent Li and four equivalent Si atoms to form AlLi8Si4 cuboctahedra that share corners with eight equivalent SiLi9Al3 cuboctahedra, edges with eight equivalent AlLi8Si4 cuboctahedra, and faces with four equivalent SiLi9Al3 cuboctahedra. All Al–Si bond lengths are 2.84 Å. Si is bonded to nine equivalent Li and three equivalent Al atoms to form distorted SiLi9Al3 cuboctahedra that share corners with six equivalent AlLi8Si4 cuboctahedra, edges with six equivalent SiLi9Al3 cuboctahedra, faces with three equivalent AlLi8Si4 cuboctahedra, and faces with five equivalent SiLi9Al3 cuboctahedra.
DOI: 10.17188/1190641
title: Materials Data on ZrIr3 by Materials Project

description: Ir3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Ir atoms to form a mixture of face and corner-sharing ZrIr12 cuboctahedra. All Zr–Ir bond lengths are 2.82 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.
DOI: 10.17188/1190642
title: Materials Data on CsNaSnF6 by Materials Project

description: CsNaSnF6 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.14–3.54 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.05–3.48 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Na–F bond distances ranging from 2.26–2.49 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Sn4+ atom.
DOI: 10.17188/1190643
title: Materials Data on KGePO5 by Materials Project

description: KGePO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.66–3.14 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 2.65–3.34 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.84–2.06 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent GeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ge–O bond distances ranging from 1.83–2.07 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 four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ge4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ge4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1190644
title: Materials Data on Ba3Ho(BO3)3 by Materials Project

description: Ba3Ho(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (3.05 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.95 Å) Ba–O bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.23 Å) and three longer (2.28 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded in an octahedral geometry to six O2- atoms. All Ho–O bond lengths are 2.25 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Ho3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1190645
title: Materials Data on Ba3Tm(BO3)3 by Materials Project

description: Ba3Tm(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.98 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.80 Å) and three longer (2.96 Å) Ba–O bond lengths. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.25 Å) Tm–O bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six O2- atoms. All Tm–O bond lengths are 2.23 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Tm3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Tm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1190646
title: Materials Data on Ba3Lu(BO3)3 by Materials Project

description: LuBa3(BO3)3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.78 Å) and three longer (3.06 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are six shorter (2.79 Å) and three longer (2.97 Å) Ba–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.19 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.20 Å) and three longer (2.21 Å) Lu–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Lu3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Lu3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom.
DOI: 10.17188/1190647
title: Materials Data on Tb3Al5O12 by Materials Project

description: Tb3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.47 Å) Tb–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.79 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Al3+ atoms.
DOI: 10.17188/1190649
title: Materials Data on Ho3Al5O12 by Materials Project

description: Ho3Al5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Ho–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to six equivalent O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Al3+ atoms.
DOI: 10.17188/1190650
title: Materials Data on Na3AlP8O23 by Materials Project

description: Na3AlP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.58 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.90 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 three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1190651
title: Materials Data on TiO2 by Materials Project

description: TiO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1190652
title: Materials Data on Na3GaP8O23 by Materials Project

description: Na3GaP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.59 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.97 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 three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1190653
title: Materials Data on NaAlAsO4F by Materials Project

description: NaAlAsO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. The Na–F bond length is 2.27 Å. Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. Both Al–F bond lengths are 1.87 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one As5+ atom. F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Al3+ atoms.