cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290930
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–O bond length. Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.49 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 PO4 tetrahedra and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent SnO4 trigonal pyramids. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. There are nine 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 1-coordinate geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ 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 distorted single-bond geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1290933
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.78 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.90 Å. There are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.75 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.30 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.23–2.61 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Sn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1290934
title: Materials Data on Li3Ti(PO4)2 by Materials Project

description: Li3Ti(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Ti–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 corners with three equivalent LiO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1290936
title: Materials Data on MgAl10O16 by Materials Project

description: MgAl10O16 is beta indium sulfide-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (1.99 Å) Mg–O bond length. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.76 Å) and one longer (1.80 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (1.96 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.77 Å) and one longer (1.88 Å) Al–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with two equivalent OMgAl3 tetrahedra, edges with two equivalent OMgAl3 tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.
DOI: 10.17188/1290937
title: Materials Data on Li3Ti2(PO4)3 by Materials Project

description: Li3Ti2(PO4)3 is Esseneite-like structured and crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.52 Å) Li–O bond lengths. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.04 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All P–O bond lengths are 1.56 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1290938
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.29–2.63 Å. Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 1.96–2.84 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and two equivalent Ag2+ atoms.
DOI: 10.17188/1290939
title: Materials Data on Bi12AsO20 by Materials Project

description: Bi12AsO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Bi+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.79 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+2.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi+2.92+ and one As5+ atom.
DOI: 10.17188/1290940
title: Materials Data on Be(GaO2)2 by Materials Project

description: Be(GaO2)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with seven GaO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BeO4 tetrahedra and corners with five GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.
DOI: 10.17188/1290941
title: Materials Data on SbH5(Cl3O)2 by Materials Project

description: SbCl6H5O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two molecular hydrogen;dihydrate molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1290943
title: Materials Data on Li2SnP2O7 by Materials Project

description: Li2SnP2O7 crystallizes in the monoclinic P2_1/c 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 corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. Sn2+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.60 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 PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with two equivalent SnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are seven 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 distorted trigonal non-coplanar geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1290944
title: Materials Data on Li2Sn(PO3)5 by Materials Project

description: Li2Sn(PO3)5 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 2.00–2.68 Å. Sn3+ 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 2.23–2.26 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 equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. 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 a cornercorner with one SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ 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 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1290945
title: Materials Data on ThNb4O12 by Materials Project

description: ThNb4O12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with four equivalent ThO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.59 Å) and four longer (2.81 Å) Th–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with two equivalent ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Th4+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Th4+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1290946
title: Materials Data on K2MgH8(CO5)2 by Materials Project

description: K2MgH8(CO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.88 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+, one C4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one C4+ atom.