cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714851
title: Materials Data on SmYFe4 by Materials Project

description: SmYFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Fe atoms. All Sm–Y bond lengths are 3.20 Å. All Sm–Fe bond lengths are 3.06 Å. Y is bonded in a 12-coordinate geometry to four equivalent Sm and twelve equivalent Fe atoms. All Y–Fe bond lengths are 3.06 Å. Fe is bonded to three equivalent Sm, three equivalent Y, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSm3Y3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.
DOI: 10.17188/1714852
title: Materials Data on Rb3DyCl6 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: 10.17188/1714854
title: Materials Data on Na2GdTa5O15 by Materials Project

description: Na2GdTa5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.72 Å) and four longer (2.91 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.60 Å) and eight longer (2.67 Å) Gd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–41°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1714857
title: Materials Data on Ca2ZrTi(GeO5)2 by Materials Project

description: Ca2ZrTi(GeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.71 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–O bond distances ranging from 2.06–2.15 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent ZrO6 octahedra and corners with four equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.77 Å) and two longer (1.78 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr4+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ti4+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zr4+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr4+, and one Ti4+ atom.
DOI: 10.17188/1714858
title: Materials Data on Tm2Ti12(CuO4)9 by Materials Project

description: Tm2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Tm3+ is bonded to twelve O2- atoms to form TmO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Tm–O bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one TmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. There is three shorter (1.94 Å) and three longer (2.00 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Tm3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1714859
title: Materials Data on Ca2Cr2(SiO4)3 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: 10.17188/1714860
title: Materials Data on TmCuSb2 by Materials Project

description: TmCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Tm–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.69 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.03 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1714861
title: Materials Data on Sr(TlHg)2 by Materials Project

description: Sr(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Hg and four equivalent Tl atoms. There are a spread of Sr–Hg bond distances ranging from 3.58–3.70 Å. All Sr–Tl bond lengths are 3.65 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent Sr, three Hg, and two equivalent Tl atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.17 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Sr, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.14 Å. Tl is bonded in a 2-coordinate geometry to two equivalent Sr, two Hg, and five equivalent Tl atoms. There are one shorter (3.20 Å) and four longer (3.38 Å) Tl–Tl bond lengths.
DOI: 10.17188/1714862
title: Materials Data on Li4Ti3V2Sn3O16 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: 10.17188/1714863
title: Materials Data on Ba4PrHo(Cu3O7)2 by Materials Project

description: Ba4HoPr(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.09 Å. Ho3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Ho–O bond lengths. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.24 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.30 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1714864
title: Materials Data on V2Cu2O7 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: 10.17188/1714865
title: Materials Data on Be3Si3C4SO12 by Materials Project

description: Be3Si3C4SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.63 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. All Si–O bond lengths are 1.65 Å. C2+ is bonded in a distorted trigonal non-coplanar geometry to one S2- and three equivalent O2- atoms. The C–S bond length is 2.36 Å. All C–O bond lengths are 1.88 Å. S2- is bonded in a tetrahedral geometry to four equivalent C2+ atoms. O2- is bonded in a trigonal planar geometry to one Be2+, one Si4+, and one C2+ atom.
DOI: 10.17188/1714866
title: Materials Data on Mo2(NCl3)3 by Materials Project

description: Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.
DOI: 10.17188/1714868
title: Materials Data on YScSi2O7 by Materials Project

description: YScSi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent ScO6 octahedra. There are four shorter (2.24 Å) and two longer (2.40 Å) Y–O bond lengths. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent YO6 pentagonal pyramids. There are a spread of Sc–O bond distances ranging from 2.13–2.16 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent YO6 pentagonal pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–53°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Sc3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Sc3+, and one Si4+ atom.
DOI: 10.17188/1714869
title: Materials Data on Na2CoSiCO7 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: 10.17188/1714870
title: Materials Data on Tb2Mo4O15 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: 10.17188/1714872
title: Materials Data on Ce(Sn2Pd)2 by Materials Project

description: CePd2Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Pd and ten Sn atoms. All Ce–Pd bond lengths are 3.53 Å. There are a spread of Ce–Sn bond distances ranging from 3.40–3.55 Å. Pd is bonded in a 6-coordinate geometry to two equivalent Ce and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Ce, two equivalent Pd, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.03 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to one Ce, four equivalent Pd, and one Sn atom.
DOI: 10.17188/1714873
title: Materials Data on Na2Ca5N4 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: 10.17188/1714874
title: Materials Data on Mg5Mn3 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: 10.17188/1714875
title: Materials Data on Li5Mn2Fe3O10 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: 10.17188/1714876
title: Materials Data on Ga2P2H4NO8 by Materials Project

description: (GaPO4)2NH4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one GaPO4 framework. In the GaPO4 framework, there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.16 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.86 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 GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ga+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom.
DOI: 10.17188/1714877
title: Materials Data on Mn6OF11 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: 10.17188/1714878
title: Materials Data on GdBe2B5O11 by Materials Project

description: Be2GdB5O11 crystallizes in the orthorhombic Pna2_1 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 corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.61 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Be2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Gd3+, and one B3+ atom.