cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677731
title: Materials Data on Rb2TmCl5 by Materials Project

description: Rb2TmCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.47–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.38–3.73 Å. Tm3+ is bonded to six Cl1- atoms to form corner-sharing TmCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–Cl bond distances ranging from 2.53–2.69 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Tm3+ atoms.
DOI: 10.17188/1677732
title: Materials Data on Li2V3P9O28 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: 10.17188/1677733
title: Materials Data on Ce2AlFe3 by Materials Project

description: Ce2Fe3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (2.94 Å) and three longer (3.27 Å) Ce–Ce bond lengths. There are six shorter (3.02 Å) and three longer (3.08 Å) Ce–Fe bond lengths. All Ce–Al bond lengths are 3.10 Å. Fe is bonded to six equivalent Ce, four equivalent Fe, and two equivalent Al atoms to form FeCe6Al2Fe4 cuboctahedra that share corners with four equivalent AlCe6Fe6 cuboctahedra, corners with fourteen equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent FeCe6Al2Fe4 cuboctahedra, faces with six equivalent AlCe6Fe6 cuboctahedra, and faces with twelve equivalent FeCe6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.63 Å. Both Fe–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Ce and six equivalent Fe atoms to form AlCe6Fe6 cuboctahedra that share corners with six equivalent AlCe6Fe6 cuboctahedra, corners with twelve equivalent FeCe6Al2Fe4 cuboctahedra, edges with six equivalent AlCe6Fe6 cuboctahedra, and faces with eighteen equivalent FeCe6Al2Fe4 cuboctahedra.
DOI: 10.17188/1677734
title: Materials Data on KVPO6 by Materials Project

description: KVPO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.08 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.97 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the second O site, O is bonded in a single-bond geometry to one K and one V atom. In the third O site, O is bonded in a 3-coordinate geometry to one K and two equivalent V atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.
DOI: 10.17188/1677736
title: Materials Data on CaCd2(ClO)6 by Materials Project

description: CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.
DOI: 10.17188/1677737
title: Materials Data on Co3PW2 by Materials Project

description: W2Co3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 9-coordinate geometry to four equivalent W, nine equivalent Co, and three equivalent P atoms. There are one shorter (2.70 Å) and three longer (2.91 Å) W–W bond lengths. There are three shorter (2.68 Å) and six longer (2.74 Å) W–Co bond lengths. All W–P bond lengths are 2.79 Å. Co is bonded to six equivalent W, four equivalent Co, and two equivalent P atoms to form distorted CoCo4P2W6 cuboctahedra that share corners with four equivalent PCo6W6 cuboctahedra, corners with fourteen equivalent CoCo4P2W6 cuboctahedra, edges with six equivalent CoCo4P2W6 cuboctahedra, faces with six equivalent PCo6W6 cuboctahedra, and faces with twelve equivalent CoCo4P2W6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Co–Co bond lengths. Both Co–P bond lengths are 2.30 Å. P is bonded to six equivalent W and six equivalent Co atoms to form distorted PCo6W6 cuboctahedra that share corners with twelve equivalent CoCo4P2W6 cuboctahedra, edges with six equivalent PCo6W6 cuboctahedra, faces with two equivalent PCo6W6 cuboctahedra, and faces with eighteen equivalent CoCo4P2W6 cuboctahedra.
DOI: 10.17188/1677738
title: Materials Data on MgMnO2 by Materials Project

description: MgMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with five equivalent MnO6 octahedra, edges with four equivalent MgO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with five equivalent MgO6 octahedra, edges with four equivalent MnO6 octahedra, edges with five equivalent MgO6 octahedra, and a faceface with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–47°. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing OMg3Mn3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OMg3Mn3 octahedra.
DOI: 10.17188/1677739
title: Materials Data on ThMo2O9 by Materials Project

description: ThMo2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.51 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo site, Mo is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the second O site, O is bonded in a single-bond geometry to one Th atom. In the third O site, O is bonded in a distorted linear geometry to one Th and one Mo atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Mo atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Mo atom.
DOI: 10.17188/1677742
title: Materials Data on AlCr3O6 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: 10.17188/1677743
title: Materials Data on LiFeSiO4 by Materials Project

description: LiFeSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent FeO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1677745
title: Materials Data on TiO2 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: 10.17188/1677746
title: Materials Data on InFeRh2 by Materials Project

description: Rh2FeIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2FeIn ribbons oriented in the (1, 0, 0) direction. Fe is bonded in a linear geometry to two equivalent Rh atoms. Both Fe–Rh bond lengths are 2.21 Å. Rh is bonded in a linear geometry to one Fe and one In atom. The Rh–In bond length is 2.59 Å. In is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1677747
title: Materials Data on MgMoO9 by Materials Project

description: MgMoO9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgMoO9 sheet oriented in the (0, 1, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.88–2.55 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.55 Å. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 13–39°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the second O site, O is bonded in a linear geometry to one Mg and one Mo atom. In the third O site, O is bonded in a single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one Mo atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one O atom. In the ninth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1677748
title: Materials Data on Fe10O9F11 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: 10.17188/1677750
title: Materials Data on UBr4(NO2)2 by Materials Project

description: UO2(NO)2(Br)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3,2,4-dioxadiazetidine molecule; four hydrobromic acid molecules; and one pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecule.
DOI: 10.17188/1677751
title: Materials Data on KV3(SeO6)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: 10.17188/1677753
title: Materials Data on Rb2ScHgBr6 by Materials Project

description: Rb2ScHgBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent ScBr6 octahedra, and faces with four equivalent HgBr6 octahedra. All Rb–Br bond lengths are 4.04 Å. Sc2+ is bonded to six equivalent Br1- atoms to form ScBr6 octahedra that share corners with six equivalent HgBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Br bond lengths are 2.66 Å. Hg2+ is bonded to six equivalent Br1- atoms to form HgBr6 octahedra that share corners with six equivalent ScBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Br bond lengths are 3.04 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent Rb1+, one Sc2+, and one Hg2+ atom.
DOI: 10.17188/1677754
title: Materials Data on K2Ag3Sb3S7 by Materials Project

description: K2Ag3Sb3S7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to one Ag1+ and nine S2- atoms. The K–Ag bond length is 3.49 Å. There are a spread of K–S bond distances ranging from 3.28–3.63 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–2.94 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to one K1+ and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.48–2.60 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–2.54 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent K1+, one Ag1+, and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SK4AgSb octahedra. The corner-sharing octahedra tilt angles range from 31–49°. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Ag1+, and one Sb3+ atom.
DOI: 10.17188/1677756
title: Materials Data on MgSc2 by Materials Project

description: MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Sc atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with two equivalent MgMg5Sc7 cuboctahedra, edges with sixteen ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.20 Å) and three longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.24–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with nine equivalent MgMg5Sc7 cuboctahedra, edges with nine ScMg4Sc8 cuboctahedra, faces with six equivalent MgMg5Sc7 cuboctahedra, and faces with fourteen ScMg4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.26 Å. In the second Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with seven equivalent MgMg5Sc7 cuboctahedra, edges with eleven ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Sc–Sc bond lengths.
DOI: 10.17188/1677757
title: Materials Data on Li7Mn5O12 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: 10.17188/1677758
title: Materials Data on Na2LiBiCl6 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: 10.17188/1677759
title: Materials Data on Zn2IN by Materials Project

description: Zn2NI crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted bent 150 degrees geometry to two equivalent N3- and three equivalent I1- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Zn–N bond length. There are one shorter (2.94 Å) and two longer (3.26 Å) Zn–I bond lengths. In the second Zn2+ site, Zn2+ is bonded in a linear geometry to two equivalent N3- and four equivalent I1- atoms. Both Zn–N bond lengths are 1.92 Å. There are two shorter (3.27 Å) and two longer (3.49 Å) Zn–I bond lengths. N3- is bonded to four Zn2+ atoms to form corner-sharing NZn4 tetrahedra. I1- is bonded in a 1-coordinate geometry to seven Zn2+ atoms.
DOI: 10.17188/1677760
title: Materials Data on LaGd3(BrO)4 by Materials Project

description: Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Gd–O bond lengths. There are two shorter (3.23 Å) and two longer (3.26 Å) Gd–Br bond lengths. La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) La–O bond lengths. All La–Br bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent La3+ atoms.