cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312765
title: Materials Data on Ba3Nb5O15 by Materials Project

description: Ba3Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.30 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.84 Å) and four longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Nb+4.80+ sites. In the first Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Nb–O bond distances ranging from 2.00–2.10 Å. In the second Nb+4.80+ site, Nb+4.80+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two equivalent Nb+4.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Nb+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb+4.80+ atoms.
DOI: 10.17188/1312766
title: Materials Data on TaFeTe3 by Materials Project

description: FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.
DOI: 10.17188/1312767
title: Materials Data on Dy2S3 by Materials Project

description: Dy2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted edge-sharing DyS7 pentagonal bipyramids. There are a spread of Dy–S bond distances ranging from 2.73–2.90 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 square pyramids. In the second S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge, corner, and face-sharing SDy5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SDy5 trigonal bipyramids.
DOI: 10.17188/1312768
title: Materials Data on BaCuP2O7 by Materials Project

description: BaCuP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.14 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.39 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 CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1312769
title: Materials Data on Cs2As2Pd by Materials Project

description: Cs2PdAs2 crystallizes in the orthorhombic Cmcm 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 six equivalent As3- atoms. There are two shorter (3.78 Å) and four longer (3.83 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.69 Å) and four longer (4.03 Å) Cs–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six Cs1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.43 Å.
DOI: 10.17188/1312770
title: Materials Data on RbCuF3 by Materials Project

description: RbCuF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.96 Å) and four longer (3.06 Å) Rb–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–F bond distances ranging from 1.90–2.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1312771
title: Materials Data on Ga2O3 by Materials Project

description: Ga2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.
DOI: 10.17188/1312772
title: Materials Data on Na3As by Materials Project

description: Na3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent As3- atoms to form a mixture of edge, corner, and face-sharing NaNa4As4 tetrahedra. All Na–Na bond lengths are 3.11 Å. All Na–As bond lengths are 3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight equivalent Na1+ and six equivalent As3- atoms. All Na–As bond lengths are 3.59 Å. As3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.
DOI: 10.17188/1312773
title: Materials Data on Rb2MgF4 by Materials Project

description: Rb2MgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–2.93 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.06 Å) Mg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent Rb1+ and one Mg2+ atom to form a mixture of distorted edge and corner-sharing FRb5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1312774
title: Materials Data on Ba3MoN4 by Materials Project

description: Ba3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.24 Å. Mo6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Ba2+ and one Mo6+ atom to form distorted edge-sharing NBa4Mo trigonal bipyramids. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Mo6+ atom.
DOI: 10.17188/1312775
title: Materials Data on Li(Co3P2)2 by Materials Project

description: LiCo6P4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with twelve equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, edges with six equivalent CoP5 trigonal bipyramids, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.67 Å. There are two inequivalent Co+1.83+ sites. In the first Co+1.83+ site, Co+1.83+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with two equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the second Co+1.83+ site, Co+1.83+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four equivalent LiP6 pentagonal pyramids, corners with six equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are one shorter (2.30 Å) and four longer (2.31 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Co+1.83+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.83+ atoms.
DOI: 10.17188/1312776
title: Materials Data on La10Se19 by Materials Project

description: La10Se19 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.20 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.24 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Se+1.58- atoms. There are a spread of La–Se bond distances ranging from 3.08–3.32 Å. There are six inequivalent Se+1.58- sites. In the first Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the second Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. There are one shorter (2.57 Å) and one longer (2.90 Å) Se–Se bond lengths. In the third Se+1.58- site, Se+1.58- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Se+1.58- atoms. In the fourth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the fifth Se+1.58- site, Se+1.58- is bonded to five La3+ atoms to form a mixture of distorted edge and corner-sharing SeLa5 trigonal bipyramids. In the sixth Se+1.58- site, Se+1.58- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1312777
title: Materials Data on Ba3NaN by Materials Project

description: NaBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Ba atoms to form distorted NaBa12 cuboctahedra that share corners with six equivalent NaBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent NaBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are six shorter (4.27 Å) and six longer (4.48 Å) Na–Ba bond lengths. Ba is bonded in a distorted L-shaped geometry to four equivalent Na and two equivalent N atoms. Both Ba–N bond lengths are 2.75 Å. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent NaBa12 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.
DOI: 10.17188/1312778
title: Materials Data on Y2S2O by Materials Project

description: Y2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Y–S bond distances ranging from 2.75–2.96 Å. The Y–O bond length is 2.27 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three S2- and three equivalent O2- atoms. There are a spread of Y–S bond distances ranging from 2.79–2.97 Å. There are a spread of Y–O bond distances ranging from 2.26–2.30 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Y3+ atoms. O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra.
DOI: 10.17188/1312779
title: Materials Data on LiMgAsO4 by Materials Project

description: LiMgAsO4 is Spinel-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 MgO6 octahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, corners with four equivalent AsO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of As–O bond distances ranging from 1.71–1.74 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 Mg2+, and one As5+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one As5+ atom to form distorted corner-sharing OLi2MgAs trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mg2+, and one As5+ atom.
DOI: 10.17188/1312780
title: Materials Data on CsNa2BO3 by Materials Project

description: CsNa2BO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Cs–O bond lengths are 2.99 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.52 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Na1+, and one B3+ atom.
DOI: 10.17188/1312781
title: Materials Data on RbNa2BO3 by Materials Project

description: RbNa2BO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.49 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, four equivalent Na1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, two equivalent Na1+, and one B3+ atom.
DOI: 10.17188/1312782
title: Materials Data on LiGeBO4 by Materials Project

description: LiBGeO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Li–O bond lengths are 2.02 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. All B–O bond lengths are 1.48 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one B3+, and one Ge4+ atom.
DOI: 10.17188/1312783
title: Materials Data on LiSiBO4 by Materials Project

description: LiBSiO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Li–O bond lengths are 2.05 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. All B–O bond lengths are 1.48 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Si4+ atom.
DOI: 10.17188/1312784
title: Materials Data on Ca4Al6SO12 by Materials Project

description: Ca4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CaSO3 tetrahedra that share corners with three equivalent CaSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Ca–S bond length is 2.78 Å. All Ca–O bond lengths are 2.29 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Ca2+ atoms. O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1312785
title: Materials Data on Sr4Al6SO12 by Materials Project

description: Sr4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to one S2- and six equivalent O2- atoms. The Sr–S bond length is 2.96 Å. There are three shorter (2.48 Å) and three longer (3.13 Å) Sr–O bond lengths. Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Sr2+ atoms. O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Al3+ atoms.