cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1741410
title: Materials Data on KSNO3 by Materials Project

description: KNSO3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent N1- and six O2- atoms. Both K–N bond lengths are 3.14 Å. There are a spread of K–O bond distances ranging from 2.77–3.05 Å. N1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. The N–S bond length is 1.64 Å. S6+ is bonded in a tetrahedral geometry to one N1- and three O2- atoms. All S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom.
DOI: 10.17188/1741411
title: Materials Data on LiLaIn2 by Materials Project

description: LiLaIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiLaIn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent In atoms. Both Li–In bond lengths are 2.83 Å. La is bonded in a linear geometry to two equivalent In atoms. Both La–In bond lengths are 3.14 Å. In is bonded in a linear geometry to one Li and one La atom.
DOI: 10.17188/1741412
title: Materials Data on DySeI by Materials Project

description: DyISe crystallizes in the orthorhombic Pmmm space group. The structure is zero-dimensional and consists of two selenium molecules and two DyI clusters. In each DyI cluster, Dy3+ is bonded in a single-bond geometry to one I1- atom. The Dy–I bond length is 2.76 Å. I1- is bonded in a single-bond geometry to one Dy3+ atom.
DOI: 10.17188/1741413
title: Materials Data on H5CSO5F3 by Materials Project

description: (CF3)2(H2O)4(HSO2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four fluoroform molecules; two hydrogen peroxide molecules; eight water molecules; and two HSO2 ribbons oriented in the (1, 0, 0) direction. In each HSO2 ribbon, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.49 Å) and one longer (1.61 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S4+ atom.
DOI: 10.17188/1741414
title: Materials Data on PuAlNi by Materials Project

description: PuNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are one shorter (2.77 Å) and four longer (2.81 Å) Pu–Ni bond lengths. There are two shorter (2.97 Å) and four longer (3.16 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–2.81 Å. There are a spread of Pu–Al bond distances ranging from 2.96–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pu and three Al atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pu and six Al atoms. All Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two Al atoms. The Al–Al bond length is 2.66 Å.
DOI: 10.17188/1741417
title: Materials Data on Li2CrP2O7 by Materials Project

description: Li2CrP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.02 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There is two shorter (1.92 Å) and two longer (2.02 Å) Li–O bond length. Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.08–2.11 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 and corners with four LiO4 tetrahedra. 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 a cornercorner with one PO4 tetrahedra and corners with four LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1741418
title: Materials Data on MgTi by Materials Project

description: MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with six TiMg4Ti8 cuboctahedra, edges with twelve MgMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and four longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 3.07–3.29 Å. In the second Mg site, Mg is bonded to four Mg and eight Ti atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with eight MgMg6Ti6 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.91–2.96 Å. In the third Mg site, Mg is bonded to eight Mg and four Ti atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Mg–Mg bond lengths are 3.00 Å. There are two shorter (3.14 Å) and two longer (3.19 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven TiMg6Ti6 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.79–3.00 Å. In the second Ti site, Ti is bonded to eight Mg and four Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiMg4Ti8 cuboctahedra, edges with seven MgMg6Ti6 cuboctahedra, edges with eleven TiMg6Ti6 cuboctahedra, faces with eight TiMg4Ti8 cuboctahedra, and faces with twelve MgMg6Ti6 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å. In the third Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg4Ti8 cuboctahedra, edges with six MgMg4Ti8 cuboctahedra, edges with twelve TiMg4Ti8 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten TiMg4Ti8 cuboctahedra. Both Ti–Ti bond lengths are 3.00 Å.
DOI: 10.17188/1741419
title: Materials Data on Mn4AsP3 by Materials Project

description: Mn4AsP3 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. The Mn–As bond length is 2.47 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.40 Å. In the second Mn2+ site, Mn2+ is bonded to one As3- and five P+1.67- atoms to form a mixture of distorted corner, edge, and face-sharing MnAsP5 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The Mn–As bond length is 2.36 Å. There are two shorter (2.34 Å) and three longer (2.37 Å) Mn–P bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent As3- and four P+1.67- atoms. Both Mn–As bond lengths are 2.40 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.52 Å. In the fourth Mn2+ site, Mn2+ is bonded to two equivalent As3- and four P+1.67- atoms to form a mixture of distorted corner and edge-sharing MnAs2P4 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. Both Mn–As bond lengths are 2.45 Å. There are a spread of Mn–P bond distances ranging from 2.27–2.45 Å. As3- is bonded in a 6-coordinate geometry to six Mn2+ atoms. There are three inequivalent P+1.67- sites. In the first P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the second P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third P+1.67- site, P+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms.
DOI: 10.17188/1741420
title: Materials Data on LaFe2PbO6 by Materials Project

description: LaFe2PbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Fe+2.50+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Fe+2.50+, and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe+2.50+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe+2.50+, and one Pb4+ atom.
DOI: 10.17188/1741421
title: Materials Data on Yb2USe3O2 by Materials Project

description: UYb2O2Se3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All U–Se bond lengths are 3.11 Å. All U–O bond lengths are 2.16 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.84–2.94 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Yb–Se bond lengths are 2.98 Å. All Yb–O bond lengths are 2.43 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent U4+, one Yb3+, and four equivalent O2- atoms. All Se–O bond lengths are 3.11 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms. O2- is bonded to two equivalent U4+, two equivalent Yb3+, and two equivalent Se2- atoms to form a mixture of distorted face, edge, and corner-sharing OYb2U2Se2 tetrahedra.
DOI: 10.17188/1741422
title: Materials Data on LiVF4 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: 10.17188/1741425
title: Materials Data on PrAgAu2 by Materials Project

description: PrAu2Ag is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ag atoms. All Au–Ag bond lengths are 3.09 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1741426
title: Materials Data on Sc2Ga3Cu by Materials Project

description: Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Cu and ten Ga atoms to form a mixture of edge and face-sharing ScGa10Cu2 cuboctahedra. Both Sc–Cu bond lengths are 2.94 Å. There are a spread of Sc–Ga bond distances ranging from 2.96–3.03 Å. In the second Sc site, Sc is bonded to four equivalent Cu and eight Ga atoms to form a mixture of edge and face-sharing ScGa8Cu4 cuboctahedra. All Sc–Cu bond lengths are 2.96 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.99 Å. Cu is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Cu, and two equivalent Ga atoms.
DOI: 10.17188/1741427
title: Materials Data on Li3V2F8 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: 10.17188/1741428
title: Materials Data on Na3CoBPO7 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: 10.17188/1741429
title: Materials Data on U2PbS5 by Materials Project

description: U2PbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.68–2.97 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.15 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent U4+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent U4+ and one Pb2+ atom.
DOI: 10.17188/1741430
title: Materials Data on SrLa2Mn3O9 by Materials Project

description: SrLa2Mn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are six shorter (2.77 Å) and six longer (2.83 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are three shorter (2.72 Å) and nine longer (2.77 Å) La–O bond lengths. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is three shorter (1.95 Å) and three longer (1.98 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Mn–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three equivalent La3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.33+ atoms.
DOI: 10.17188/1741431
title: Materials Data on Y2ZrS5 by Materials Project

description: Y2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.82–2.98 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form distorted SY2Zr2 tetrahedra that share corners with four equivalent SY4Zr square pyramids, corners with six equivalent SY2Zr2 tetrahedra, corners with four SY4Zr trigonal bipyramids, an edgeedge with one SY4Zr square pyramid, an edgeedge with one SY2Zr2 tetrahedra, and edges with four SY4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form distorted SY4Zr trigonal bipyramids that share corners with five equivalent SY4Zr square pyramids, corners with four equivalent SY2Zr2 tetrahedra, corners with five SY4Zr trigonal bipyramids, edges with two equivalent SY4Zr square pyramids, edges with four equivalent SY2Zr2 tetrahedra, and edges with four equivalent SY4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form SY4Zr square pyramids that share corners with eight equivalent SY2Zr2 tetrahedra, corners with nine SY4Zr trigonal bipyramids, edges with two equivalent SY4Zr square pyramids, edges with two equivalent SY2Zr2 tetrahedra, edges with three SY4Zr trigonal bipyramids, and a faceface with one SY4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Y3+ and one Zr4+ atom to form distorted SY4Zr trigonal bipyramids that share corners with four equivalent SY4Zr square pyramids, corners with four equivalent SY2Zr2 tetrahedra, corners with five SY4Zr trigonal bipyramids, an edgeedge with one SY4Zr square pyramid, edges with four equivalent SY2Zr2 tetrahedra, edges with four equivalent SY4Zr trigonal bipyramids, and a faceface with one SY4Zr square pyramid.
DOI: 10.17188/1741432
title: Materials Data on KGdP2H4O9 by Materials Project

description: KGdP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.55 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 GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are four 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom.