cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290719
title: Materials Data on Sr2Hf7O16 by Materials Project

description: Sr2Hf7O16 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. There are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the second Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the third Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the fourth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one HfO6 octahedra, corners with two equivalent HfO7 pentagonal bipyramids, and edges with seven equivalent HfO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Hf–O bond distances ranging from 2.04–2.30 Å. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent O2- atoms to form corner-sharing HfO6 octahedra. All Hf–O bond lengths are 2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Hf4+ atoms to form distorted OSrHf3 tetrahedra that share corners with ten OSrHf3 tetrahedra and edges with three equivalent OHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Hf4+ atoms. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing OHf4 tetrahedra.
DOI: 10.17188/1290720
title: Materials Data on Li5BiS4 by Materials Project

description: Li5BiS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner, edge, and face-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.44–2.61 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form a mixture of distorted corner and edge-sharing LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.42–2.99 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.59 Å) Bi–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom.
DOI: 10.17188/1290721
title: Materials Data on Nb(PO3)4 by Materials Project

description: Nb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.02 Å) and four longer (2.11 Å) Nb–O bond lengths. 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 two equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–49°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.45–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two 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 bent 120 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1290722
title: Materials Data on Sn(PO3)4 by Materials Project

description: Sn(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.10 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 a cornercorner with one SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.45–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1290723
title: Materials Data on LiTa3O8 by Materials Project

description: LiTa3O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.35 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Ta–O bond distances ranging from 1.88–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–42°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.03 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Li1+ and two Ta5+ atoms to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ta5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.
DOI: 10.17188/1290724
title: Materials Data on LiSiBiO4 by Materials Project

description: LiSiBiO4 is Chalcostibite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.53 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Si4+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Si4+, and one Bi3+ atom.
DOI: 10.17188/1290725
title: Materials Data on Bi3O4F by Materials Project

description: Bi3O4F crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing BiO3F2 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. There are one shorter (2.66 Å) and one longer (2.73 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. F1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Bi3+ atoms.
DOI: 10.17188/1290726
title: Materials Data on Li5FeS4 by Materials Project

description: Li5FeS4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.53 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–S bond distances ranging from 2.35–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a square co-planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–2.54 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1290727
title: Materials Data on Na3SnPCO7 by Materials Project

description: Na3SnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two 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 2.39–2.76 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 2.34–2.68 Å. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.34–2.70 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1290729
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with four equivalent YF6 octahedra, edges with two equivalent YF6 octahedra, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ba–F bond distances ranging from 2.57–2.87 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra, corners with four equivalent BaF7 pentagonal bipyramids, and edges with two equivalent BaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Y–F bond distances ranging from 2.15–2.25 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1290730
title: Materials Data on Li6CuS4 by Materials Project

description: Li6CuS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.50 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.42 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. S2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.
DOI: 10.17188/1290731
title: Materials Data on SnP2O7 by Materials Project

description: SnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are one shorter (2.04 Å) and five longer (2.06 Å) Sn–O bond lengths. 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 SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–43°. There is three shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. 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 bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom.
DOI: 10.17188/1290733
title: Materials Data on MgSO4 by Materials Project

description: MgSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.03 Å) and four longer (2.18 Å) Mg–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom.