cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313496
title: Materials Data on Na4SnO4 by Materials Project

description: Na4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, corners with three NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.60 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent NaO5 square pyramids, a cornercorner with one SnO4 tetrahedra, corners with five NaO4 tetrahedra, edges with five NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two equivalent SnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four NaO5 square pyramids, corners with four equivalent NaO4 tetrahedra, corners with four equivalent SnO4 tetrahedra, and edges with three NaO5 square pyramids. There are three shorter (2.34 Å) and one longer (2.38 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four NaO5 square pyramids, corners with eight NaO4 tetrahedra, and edges with three NaO5 square pyramids. There are a spread of Sn–O bond distances ranging from 1.97–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with six equivalent ONa3Sn tetrahedra, and edges with six ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–13°. In the second O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form ONa5Sn octahedra that share corners with four ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with eight ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 10–25°. In the third O2- site, O2- is bonded to five Na1+ and one Sn4+ atom to form distorted ONa5Sn octahedra that share corners with two equivalent ONa5Sn octahedra, corners with two equivalent ONa3Sn tetrahedra, and edges with nine ONa5Sn octahedra. The corner-sharing octahedra tilt angles range from 12–25°. In the fourth O2- site, O2- is bonded to three Na1+ and one Sn4+ atom to form ONa3Sn tetrahedra that share corners with ten ONa5Sn octahedra and an edgeedge with one ONa3Sn tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°.
DOI: 10.17188/1313497
title: Materials Data on BaY2PdO5 by Materials Project

description: BaY2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (2.98 Å) Ba–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.53 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Y3+ atoms to form distorted corner-sharing OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Y3+, and one Pd2+ atom.
DOI: 10.17188/1313498
title: Materials Data on LiAsO3 by Materials Project

description: LiAsO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.03 Å) and three longer (2.38 Å) Li–O bond lengths. As5+ is bonded to six equivalent O2- atoms to form edge-sharing AsO6 octahedra. There is three shorter (1.86 Å) and three longer (1.89 Å) As–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent As5+ atoms.
DOI: 10.17188/1313499
title: Materials Data on Sr2Cu(BO3)2 by Materials Project

description: Sr2Cu(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.74 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 Å) Cu–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1313500
title: Materials Data on K3BP2 by Materials Project

description: K3BP2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two K3BP2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are two shorter (3.40 Å) and two longer (3.49 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent P3- atoms. There are one shorter (3.33 Å) and one longer (3.47 Å) K–P bond lengths. B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. P3- is bonded in a 1-coordinate geometry to four K1+ and one B3+ atom.
DOI: 10.17188/1313501
title: Materials Data on K3BAs2 by Materials Project

description: K3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two K3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.42 Å) and one longer (3.55 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.47 Å) and two longer (3.58 Å) K–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four K1+ and one B3+ atom.
DOI: 10.17188/1313502
title: Materials Data on CaAlH5 by Materials Project

description: CaAlH5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.32–2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.69–1.86 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Al–H bond distances ranging from 1.70–1.78 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the second H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 3-coordinate geometry to two Ca2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted T-shaped geometry to two Ca2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Al3+ atoms. In the ninth H1- site, H1- is bonded in a 1-coordinate geometry to three Ca2+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Al3+ atom.
DOI: 10.17188/1313503
title: Materials Data on Ca(BH4)2 by Materials Project

description: Ca(BH4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded to twelve H+0.50+ atoms to form distorted CaH12 cuboctahedra that share corners with two equivalent CaH12 cuboctahedra, edges with three equivalent CaH12 cuboctahedra, and edges with six BH4 tetrahedra. There are a spread of Ca–H bond distances ranging from 2.33–2.62 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with three equivalent CaH12 cuboctahedra. All B–H bond lengths are 1.23 Å. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Ca2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one B3- atom.
DOI: 10.17188/1313504
title: Materials Data on K2NaGaP2 by Materials Project

description: K2NaGaP2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of K–P bond distances ranging from 3.24–3.46 Å. Na1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Na–P bond lengths are 2.90 Å. Ga3+ is bonded to four equivalent P3- atoms to form edge-sharing GaP4 tetrahedra. All Ga–P bond lengths are 2.48 Å. P3- is bonded in a 8-coordinate geometry to four equivalent K1+, two equivalent Na1+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1313505
title: Materials Data on Cs5Tl11Cd2 by Materials Project

description: Cs5Cd2Tl11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.94–4.28 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.92–4.27 Å. In the third Cs site, Cs is bonded in a 6-coordinate geometry to six Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.95–4.06 Å. Cd is bonded to two equivalent Cd and ten Tl atoms to form a mixture of corner and face-sharing CdTl10Cd2 cuboctahedra. Both Cd–Cd bond lengths are 2.95 Å. There are a spread of Cd–Tl bond distances ranging from 3.29–3.41 Å. There are seven inequivalent Tl sites. In the first Tl site, Tl is bonded in a 11-coordinate geometry to three Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.21–3.54 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.56 Å. In the third Tl site, Tl is bonded in a 12-coordinate geometry to two equivalent Cs, two equivalent Cd, and eight Tl atoms. All Tl–Tl bond lengths are 3.55 Å. In the fourth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. The Tl–Tl bond length is 3.47 Å. In the fifth Tl site, Tl is bonded in a 4-coordinate geometry to two equivalent Cs and four Tl atoms. In the sixth Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms. There are two shorter (3.52 Å) and one longer (3.56 Å) Tl–Tl bond lengths. In the seventh Tl site, Tl is bonded in a 12-coordinate geometry to four Cs, two equivalent Cd, and six Tl atoms.
DOI: 10.17188/1313506
title: Materials Data on Ba3TiS5 by Materials Project

description: Ba3TiS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.41 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. There are two shorter (3.49 Å) and eight longer (3.54 Å) Ba–S bond lengths. Ti4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ti–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ti4+ atom. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°.
DOI: 10.17188/1313507
title: Materials Data on InP by Materials Project

description: InP is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent P3- atoms to form corner-sharing InP4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.59 Å) In–P bond lengths. P3- is bonded to four equivalent In3+ atoms to form corner-sharing PIn4 tetrahedra.
DOI: 10.17188/1313508
title: Materials Data on LiCaBO3 by Materials Project

description: LiCaBO3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+, one Ca2+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi4CaB octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Ca2+, and one B3+ atom.
DOI: 10.17188/1313509
title: Materials Data on Cs2Li3(BO2)5 by Materials Project

description: Li3Cs2B5O10 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.38 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 two shorter (1.89 Å) and two longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.54 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 (1.47 Å) and two longer (1.50 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 1.33–1.43 Å. In the third 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 1.34–1.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, two Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two Li1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, two equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1313510
title: Materials Data on K2NiP2 by Materials Project

description: K2NiP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.31 Å) and four longer (3.52 Å) K–P bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent P2- atoms. There are two shorter (3.34 Å) and four longer (3.39 Å) K–P bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P2- atoms. All Ni–P bond lengths are 2.26 Å. P2- is bonded in a 9-coordinate geometry to six K1+, two equivalent Ni2+, and one P2- atom. The P–P bond length is 2.18 Å.
DOI: 10.17188/1313511
title: Materials Data on K2NiAs2 by Materials Project

description: K2NiAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.41 Å) and four longer (3.49 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As2- atoms. There are two shorter (3.40 Å) and four longer (3.58 Å) K–As bond lengths. Ni2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As2- atoms. All Ni–As bond lengths are 2.37 Å. As2- is bonded in a 9-coordinate geometry to six K1+, two equivalent Ni2+, and one As2- atom. The As–As bond length is 2.45 Å.
DOI: 10.17188/1313512
title: Materials Data on Cs3BP2 by Materials Project

description: Cs3BP2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are two shorter (3.77 Å) and two longer (3.80 Å) Cs–P bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five equivalent P3- atoms. There are a spread of Cs–P bond distances ranging from 3.63–3.94 Å. B3+ is bonded in a linear geometry to two equivalent P3- atoms. Both B–P bond lengths are 1.78 Å. P3- is bonded in a distorted single-bond geometry to seven Cs1+ and one B3+ atom.
DOI: 10.17188/1313513
title: Materials Data on K2NaGaAs2 by Materials Project

description: K2NaGaAs2 is Matlockite-derived structured and crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.33–3.87 Å. Na1+ is bonded to four equivalent As3- atoms to form distorted NaAs4 tetrahedra that share corners with four equivalent GaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent GaAs4 tetrahedra. All Na–As bond lengths are 2.99 Å. Ga3+ is bonded to four equivalent As3- atoms to form GaAs4 tetrahedra that share corners with four equivalent NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with two equivalent GaAs4 tetrahedra. All Ga–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to five equivalent K1+, two equivalent Na1+, and two equivalent Ga3+ atoms.
DOI: 10.17188/1313514
title: Materials Data on Na3AlTe3 by Materials Project

description: Na3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with six equivalent NaTe6 octahedra, corners with three equivalent AlTe4 tetrahedra, edges with three equivalent NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, faces with two equivalent NaTe6 octahedra, and a faceface with one AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.19–3.73 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Na–Te bond distances ranging from 3.14–3.72 Å. In the third Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with eight NaTe6 octahedra, corners with four equivalent AlTe4 tetrahedra, edges with five NaTe6 octahedra, and edges with two equivalent AlTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Na–Te bond distances ranging from 3.22–3.80 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with seven NaTe6 octahedra, edges with three NaTe6 octahedra, an edgeedge with one AlTe4 tetrahedra, and a faceface with one NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Al–Te bond distances ranging from 2.60–2.69 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to six Na1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom.