cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283333
title: Materials Data on TiNbTl(O2F)2 by Materials Project

description: TiNbTl(O2F)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with two equivalent TiO3F3 octahedra and corners with four equivalent NbO5F octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Ti–O bond distances ranging from 1.86–1.90 Å. There are a spread of Ti–F bond distances ranging from 2.00–2.07 Å. Nb5+ is bonded to five O2- and one F1- atom to form NbO5F octahedra that share corners with two equivalent NbO5F octahedra and corners with four equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Nb–O bond distances ranging from 1.94–2.03 Å. The Nb–F bond length is 2.17 Å. Tl1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.88 Å) and one longer (3.10 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Nb5+, and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and one Tl1+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1283334
title: Materials Data on NaLaH2S2O9 by Materials Project

description: NaLaH2S2O9 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.72 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one S6+ atom.
DOI: 10.17188/1283336
title: Materials Data on Tm4Zr3O12 (SG:2) 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: 10.17188/1283339
title: Materials Data on CuH12N2(Cl2O)2 by Materials Project

description: (Cu2H8O4Cl5)2(NH4)8(Cl2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonium molecules; three hydrochloric acid molecules; and one Cu2H8O4Cl5 ribbon oriented in the (0, 0, 1) direction. In the Cu2H8O4Cl5 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.24 Å) and one longer (2.28 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.91 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.06 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.
DOI: 10.17188/1283340
title: Materials Data on K2SO3 by Materials Project

description: K2SO3 crystallizes in the monoclinic Cc 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.14 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted edge-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.68–3.02 Å. S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four K1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one S4+ atom.
DOI: 10.17188/1283343
title: Materials Data on NaLiLa2Ti4O12 by Materials Project

description: NaLiLa2Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.57 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.86 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.46–3.10 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of Ti–O bond distances ranging from 1.83–2.24 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Ti–O bond distances ranging from 1.83–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Li1+, two La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms.
DOI: 10.17188/1283344
title: Materials Data on Na3SrTiNb3O12 by Materials Project

description: Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.87 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent TiO6 octahedra and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sr2+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom.
DOI: 10.17188/1283345
title: Materials Data on Na3Zr2Si2PO12 (SG:1) 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: 10.17188/1283346
title: Materials Data on Y4SiS3 by Materials Project

description: Y4SiS3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.81–2.84 Å. In the second Y site, Y is bonded to one Si and five S atoms to form a mixture of edge and corner-sharing YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Y–Si bond length is 2.79 Å. There are a spread of Y–S bond distances ranging from 2.80–2.85 Å. In the third Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are a spread of Y–S bond distances ranging from 2.80–2.82 Å. In the fourth Y site, Y is bonded to two equivalent Si and four S atoms to form YSi2S4 octahedra that share corners with six YSi2S4 octahedra and edges with twelve YSiS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Y–Si bond lengths are 2.81 Å. There are two shorter (2.81 Å) and two longer (2.82 Å) Y–S bond lengths. Si is bonded to six Y atoms to form SiY6 octahedra that share corners with two equivalent SY6 octahedra, corners with four equivalent SiY6 octahedra, and edges with twelve SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three inequivalent S sites. In the first S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with two equivalent SiY6 octahedra, corners with four equivalent SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third S site, S is bonded to six Y atoms to form SY6 octahedra that share corners with six SY6 octahedra, edges with four equivalent SiY6 octahedra, and edges with eight SY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1283348
title: Materials Data on Rb5Te3H4NCl18 by Materials Project

description: Rb5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Rb5(TeCl6)3 framework. In the Rb5(TeCl6)3 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the third Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom.
DOI: 10.17188/1283352
title: Materials Data on CsTiCuOF5 by Materials Project

description: CsTiCuOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.10 Å) and one longer (3.37 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. Both Ti–O bond lengths are 1.88 Å. All Ti–F bond lengths are 1.95 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are two shorter (1.95 Å) and four longer (2.08 Å) Cu–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1283356
title: Materials Data on K4N2O5 by Materials Project

description: K4N2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.19 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.47–2.91 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one N3+ atom. In the second O2- site, O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N3+ atom.
DOI: 10.17188/1283357
title: Materials Data on LiMgSO4F by Materials Project

description: LiMgSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share a cornercorner with one MgO4F2 octahedra and an edgeedge with one MgO4F2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. The Li–F bond length is 1.97 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with two equivalent LiO3F trigonal pyramids and edges with two equivalent LiO3F trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.27 Å) Mg–O bond lengths. Both Mg–F bond lengths are 2.02 Å. In the second Mg2+ site, Mg2+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Mg–O bond lengths are 2.00 Å. Both Mg–F bond lengths are 1.94 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 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 Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one S6+ atom. F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mg2+ atoms.