cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267672
title: Materials Data on KSeNO2 by Materials Project

description: KNSeO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three 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 2.75–3.17 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six SeN2O2 tetrahedra and edges with three equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.97 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six SeN2O2 tetrahedra, an edgeedge with one KO6 octahedra, and edges with three equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. Both N–Se bond lengths are 1.81 Å. In the second N5+ site, N5+ is bonded in a water-like geometry to two Se2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) N–Se bond length. In the third N5+ site, N5+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share a cornercorner with one KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with three equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 63–75°. There is one shorter (1.65 Å) and one longer (1.67 Å) Se–O bond length. In the third Se2- site, Se2- is bonded to two N5+ and two O2- atoms to form SeN2O2 tetrahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent KO6 pentagonal pyramids, and corners with two SeN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se2- atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three K1+ and one Se2- atom.
DOI: 10.17188/1267673
title: Materials Data on Cs2Ni(PS3)2 by Materials Project

description: Cs2Ni(PS3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eleven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.00 Å. Ni2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ni–S bond distances ranging from 2.46–2.56 Å. P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.02 Å) and two longer (2.03 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Ni2+, and one P4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Ni2+, and one P4+ atom.
DOI: 10.17188/1267674
title: Materials Data on RbMnF4 by Materials Project

description: RbMnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.84–3.23 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Mn–F bond distances ranging from 1.86–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Mn–F bond distances ranging from 1.86–2.23 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Mn3+ atoms.
DOI: 10.17188/1267675
title: Materials Data on K4In2Si8O21 by Materials Project

description: K4In2Si8O21 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.34 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.31 Å. In3+ is bonded to five O2- atoms to form distorted InO5 trigonal bipyramids that share corners with five SiO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.09–2.18 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one InO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one InO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent InO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one InO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one In3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one In3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Si4+ atoms.
DOI: 10.17188/1267676
title: Materials Data on Cs2LiF3 by Materials Project

description: Cs2LiF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with two equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, corners with two equivalent LiF4 tetrahedra, edges with five equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 2.92–3.10 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with six equivalent CsF8 hexagonal bipyramids, corners with two equivalent CsF6 octahedra, edges with two equivalent CsF8 hexagonal bipyramids, edges with five equivalent CsF6 octahedra, edges with six equivalent LiF4 tetrahedra, and faces with two equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cs–F bond distances ranging from 3.08–3.14 Å. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent CsF6 octahedra, corners with four equivalent LiF4 tetrahedra, edges with six equivalent CsF8 hexagonal bipyramids, and an edgeedge with one CsF6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (1.86 Å) and two longer (2.16 Å) Li–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to four Cs1+ and two equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Li1+ atoms. In the third F1- site, F1- is bonded to six Cs1+ atoms to form a mixture of edge and corner-sharing FCs6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1267677
title: Materials Data on Ba4B2N4O by Materials Project

description: Ba4B2N4O crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ba4B2N4O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent N3- and one O2- atom. There are two shorter (2.97 Å) and two longer (2.99 Å) Ba–N bond lengths. The Ba–O bond length is 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Ba–N bond lengths are 2.83 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–O bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1267678
title: Materials Data on Ti(GaO2)4 by Materials Project

description: Ga4TiO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.94 Å) and four longer (2.00 Å) Ti–O bond length. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. 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 six O2- atoms to form GaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with five equivalent GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ti4+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra.
DOI: 10.17188/1267679
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1267680
title: Materials Data on Ni3(BiS)2 by Materials Project

description: Ni3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are a spread of Ni–Bi bond distances ranging from 2.78–2.93 Å. Both Ni–S bond lengths are 2.18 Å. In the second Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. In the third Ni site, Ni is bonded in a distorted linear geometry to four Bi and two equivalent S atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. S is bonded in a 3-coordinate geometry to three Ni atoms.
DOI: 10.17188/1267681
title: Materials Data on Ba2Fe3F10 (SG:14) 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: 10.17188/1267682
title: Materials Data on Ba2Ni3F10 (SG:12) 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: 10.17188/1267684
title: Materials Data on Nd3S3N by Materials Project

description: Nd3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Nd–N bond length is 2.33 Å. There are a spread of Nd–S bond distances ranging from 2.83–3.16 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Nd–N bond lengths are 2.39 Å. There are a spread of Nd–S bond distances ranging from 2.88–3.26 Å. In the third Nd3+ site, Nd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing NdS5N octahedra. The Nd–N bond length is 2.28 Å. There are a spread of Nd–S bond distances ranging from 2.86–3.10 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent SNd6 octahedra, corners with two equivalent SNd5 square pyramids, corners with two equivalent NNd4 tetrahedra, edges with two equivalent SNd6 octahedra, and edges with three equivalent SNd5 square pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with five equivalent SNd5 square pyramids, corners with three equivalent NNd4 tetrahedra, edges with four equivalent SNd6 octahedra, an edgeedge with one SNd5 square pyramid, and edges with two equivalent NNd4 tetrahedra. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with five equivalent SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, an edgeedge with one SNd6 octahedra, edges with four equivalent SNd5 square pyramids, and edges with three equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°.
DOI: 10.17188/1267685
title: Materials Data on Al(HO)3 by Materials Project

description: Al(OH)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al(OH)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. There are six 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 0.99 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. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one H1+ atom.
DOI: 10.17188/1267686
title: Materials Data on Sr4Li(BO3)3 by Materials Project

description: LiSr4(BO3)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.19 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, four Sr2+, and one B3+ atom.
DOI: 10.17188/1267687
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å.
DOI: 10.17188/1267688
title: Materials Data on KGdCO3F2 by Materials Project

description: KGd(CO3)F2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) K–O bond lengths. There are two shorter (2.57 Å) and two longer (3.03 Å) K–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Gd–O bond lengths. There are two shorter (2.28 Å) and two longer (2.38 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms.