cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1271569
title: Materials Data on Nd10S14O by Materials Project

description: Nd10S14O crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.06 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.82–2.97 Å. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.80–3.10 Å. The Nd–O bond length is 2.42 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with three equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, a cornercorner with one SNd5 trigonal bipyramid, edges with two equivalent SNd5 trigonal bipyramids, and a faceface with one SNd6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four 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 six Nd3+ atoms to form SNd6 octahedra that share corners with two equivalent SNd6 octahedra, corners with two equivalent ONd4 tetrahedra, corners with six equivalent SNd5 trigonal bipyramids, and faces with two equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with four equivalent SNd6 octahedra and corners with eight equivalent SNd5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1271570
title: Materials Data on Sr2Co(ClO)2 by Materials Project

description: Sr2CoO2Cl2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Sr–O bond lengths. There are four shorter (3.13 Å) and one longer (3.30 Å) Sr–Cl bond lengths. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.
DOI: 10.17188/1271571
title: Materials Data on HoCuS2 by Materials Project

description: HoCuS2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with four equivalent HoS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ho–S bond distances ranging from 2.65–2.80 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent HoS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with three equivalent HoS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Cu–S bond distances ranging from 2.29–2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SHo3Cu3 octahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cu1+ atom.
DOI: 10.17188/1271572
title: Materials Data on Na2TeO4 by Materials Project

description: Na2TeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.87–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Te6+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and two Te6+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one Te6+ atom.
DOI: 10.17188/1271573
title: Materials Data on KLiSO4 by Materials Project

description: LiKSO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1271574
title: Materials Data on KCO2 by Materials Project

description: KCO2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.94 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C3+ atom.
DOI: 10.17188/1271575
title: Materials Data on FeSiP3O11 (SG:167) 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: 10.17188/1271577
title: Materials Data on BaZr(PO4)2 by Materials Project

description: BaZr(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ZrO6 octahedra. There are six shorter (3.02 Å) and six longer (3.12 Å) Ba–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one P5+ atom.
DOI: 10.17188/1271578
title: Materials Data on CaLa2B10O19 by Materials Project

description: La2CaB10O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. La3+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.86 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. 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 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth 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 1.35–1.41 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one La3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one La3+, and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent La3+ and two B3+ atoms.
DOI: 10.17188/1271579
title: Materials Data on Mg3(PO4)2 by Materials Project

description: Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom.
DOI: 10.17188/1271581
title: Materials Data on RePbClO4 by Materials Project

description: RePbO4Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 7-coordinate geometry to three O2- and four equivalent Cl1- atoms. There are two shorter (2.49 Å) and one longer (2.77 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.79–3.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re7+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1271583
title: Materials Data on TeMo5O16 (SG:14) 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: 10.17188/1271584
title: Materials Data on K3Al2(PO4)3 by Materials Project

description: K3Al2(PO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.25 Å. In the third 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 2.68–3.27 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1271585
title: Materials Data on KUSi2O7 by Materials Project

description: KUSi2O7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.04–3.40 Å. U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.09 Å) and four longer (2.19 Å) U–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one U5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms.
DOI: 10.17188/1271586
title: Materials Data on NaGaSiO4 by Materials Project

description: NaGaSiO4 crystallizes in the hexagonal P6_3 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 NaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are three shorter (2.50 Å) and three longer (2.63 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.33 Å) and three longer (2.57 Å) Na–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–78°. There is three shorter (1.85 Å) and one longer (1.86 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with four equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1271587
title: Materials Data on Al2SnCl6O by Materials Project

description: Al2SnOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Al2SnOCl6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one O2- and three Cl1- atoms to form corner-sharing AlCl3O tetrahedra. The Al–O bond length is 1.78 Å. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. In the second Al3+ site, Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form AlCl2O2 tetrahedra that share corners with two equivalent AlCl3O tetrahedra and an edgeedge with one AlCl2O2 tetrahedra. Both Al–O bond lengths are 1.82 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Al–Cl bond lengths. Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.63–3.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sn2+ atom.