cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679320
title: Materials Data on Li17Ge4 by Materials Project

description: Li17Ge4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Ge atoms. There are a spread of Li–Li bond distances ranging from 2.42–2.70 Å. There are one shorter (2.78 Å) and three longer (2.97 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Ge atoms. There are a spread of Li–Li bond distances ranging from 2.68–2.91 Å. All Li–Ge bond lengths are 2.82 Å. In the third Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Ge atoms. The Li–Li bond length is 2.90 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Li–Ge bond lengths. In the fourth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Ge atoms. There are three shorter (2.70 Å) and three longer (2.72 Å) Li–Li bond lengths. All Li–Ge bond lengths are 2.83 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Ge atoms. Both Li–Li bond lengths are 2.63 Å. There are a spread of Li–Ge bond distances ranging from 2.65–2.95 Å. In the sixth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Li–Ge bond lengths are 2.74 Å. In the seventh Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Ge atoms. There are three shorter (2.73 Å) and three longer (2.91 Å) Li–Li bond lengths. All Li–Ge bond lengths are 2.72 Å. In the eighth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Ge atoms. There are a spread of Li–Li bond distances ranging from 2.50–2.71 Å. There are a spread of Li–Ge bond distances ranging from 2.78–3.02 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to six Li and four Ge atoms. There are one shorter (2.75 Å) and three longer (2.81 Å) Li–Ge bond lengths. In the tenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Li–Ge bond lengths are 2.71 Å. In the eleventh Li site, Li is bonded in a 3-coordinate geometry to four Li and three Ge atoms. There are two shorter (2.72 Å) and one longer (2.82 Å) Li–Ge bond lengths. In the twelfth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Ge atoms. There are one shorter (2.68 Å) and two longer (2.95 Å) Li–Ge bond lengths. In the thirteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Ge atoms. There are one shorter (2.72 Å) and two longer (2.85 Å) Li–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to thirteen Li atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to fourteen Li atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to thirteen Li atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to thirteen Li atoms.
DOI: 10.17188/1679321
title: Materials Data on La3Sm(FeO3)4 by Materials Project

description: SmLa3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.72 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.79 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Fe–O bond distances ranging from 2.03–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two La3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLaSmFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two La3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra.
DOI: 10.17188/1679322
title: Materials Data on NbO3 by Materials Project

description: NbO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the third O site, O is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1679323
title: Materials Data on NdHoZn2 by Materials Project

description: HoNdZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.14 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Nd–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Nd atoms.
DOI: 10.17188/1679325
title: Materials Data on Ta2CrNO5 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: 10.17188/1679326
title: Materials Data on Mn4O7F 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: 10.17188/1679327
title: Materials Data on Ga3Sb by Materials Project

description: Ga3Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ga and four equivalent Sb atoms. All Ga–Ga bond lengths are 3.05 Å. All Ga–Sb bond lengths are 3.21 Å. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Sb atoms. All Ga–Sb bond lengths are 3.05 Å. Sb is bonded to twelve Ga atoms to form a mixture of edge, corner, and face-sharing SbGa12 cuboctahedra.
DOI: 10.17188/1679328
title: Materials Data on SrTiCuO4 by Materials Project

description: SrTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OSr2Ti2Cu trigonal bipyramids, edges with four equivalent OTiCu4 square pyramids, and edges with four equivalent OSr2Ti2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ti4+, and one Cu2+ atom to form distorted OSr2Ti2Cu trigonal bipyramids that share corners with two equivalent OTiCu4 square pyramids, corners with five equivalent OSr2Ti2Cu trigonal bipyramids, edges with two equivalent OTiCu4 square pyramids, and edges with four equivalent OSr2Ti2Cu trigonal bipyramids.
DOI: 10.17188/1679329
title: Materials Data on CuPbBr3 by Materials Project

description: CuPbBr3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Br1- atoms. All Cu–Br bond lengths are 3.28 Å. Pb2+ is bonded to six Br1- atoms to form corner-sharing PbBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. There are two shorter (2.80 Å) and four longer (3.08 Å) Pb–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to two equivalent Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing BrCu2Pb2 tetrahedra.
DOI: 10.17188/1679330
title: Materials Data on ErGa6 by Materials Project

description: ErGa2(Ga)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two ErGa2 clusters and two Ga clusters. In each ErGa2 cluster, Er is bonded in a linear geometry to two equivalent Ga atoms. Both Er–Ga bond lengths are 2.82 Å. Ga is bonded in a single-bond geometry to one Er atom. In each Ga cluster, Ga is bonded in an L-shaped geometry to two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.
DOI: 10.17188/1679331
title: Materials Data on Tl2SnHgSe4 by Materials Project

description: Tl2HgSnSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form distorted HgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Hg–Se bond lengths are 2.77 Å. Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.47 Å) and four longer (3.61 Å) Tl–Se bond lengths. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent HgSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a 2-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Sn4+ atom.
DOI: 10.17188/1679332
title: Materials Data on UV2 by Materials Project

description: UV2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent V atoms. Both U–U bond lengths are 2.59 Å. There are four shorter (3.01 Å) and eight longer (3.02 Å) U–V bond lengths. V is bonded in a distorted q6 geometry to six equivalent U and five equivalent V atoms. There are a spread of V–V bond distances ranging from 2.59–2.73 Å.
DOI: 10.17188/1679333
title: Materials Data on Na4Ti6O13 by Materials Project

description: Na4Ti6O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.31 Å) and two longer (2.61 Å) Na–O bond lengths. There are three inequivalent Ti+3.67+ sites. In the first Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.13 Å. In the second Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. In the third Ti+3.67+ site, Ti+3.67+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ti–O bond distances ranging from 1.79–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ti+3.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Ti+3.67+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of corner and edge-sharing ONa2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.67+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Na1+ and two Ti+3.67+ atoms to form a mixture of distorted corner and edge-sharing ONa2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two Ti+3.67+ atoms.
DOI: 10.17188/1679334
title: Materials Data on Co6OF11 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: 10.17188/1679335
title: Materials Data on CuTe2 by Materials Project

description: CuTe2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent Te1- atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. All Cu–Te bond lengths are 2.75 Å. Te1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Te1- atom. The Te–Te bond length is 2.86 Å.
DOI: 10.17188/1679336
title: Materials Data on Li5V6O5F19 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: 10.17188/1679337
title: Materials Data on La3AlO by Materials Project

description: La3AlO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a linear geometry to four equivalent Al and two equivalent O atoms. All La–Al bond lengths are 3.56 Å. Both La–O bond lengths are 2.52 Å. Al is bonded to twelve equivalent La atoms to form AlLa12 cuboctahedra that share corners with twelve equivalent AlLa12 cuboctahedra, faces with six equivalent AlLa12 cuboctahedra, and faces with eight equivalent OLa6 octahedra. O is bonded to six equivalent La atoms to form OLa6 octahedra that share corners with six equivalent OLa6 octahedra and faces with eight equivalent AlLa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1679338
title: Materials Data on LiNi3O4 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: 10.17188/1679339
title: Materials Data on Li2VFeP2(HO5)2 by Materials Project

description: Li2VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–54°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V3+, one Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1679340
title: Materials Data on V3OF11 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: 10.17188/1679341
title: Materials Data on Zn3H24C4Se5(N4O5)3 by Materials Project

description: Zn3(SeO3)5(CN3H6)4 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of sixteen guanidinium molecules and two Zn3(SeO3)5 sheets oriented in the (0, 1, 0) direction. In each Zn3(SeO3)5 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.76 Å) Se–O bond length. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se2- atom.
DOI: 10.17188/1679342
title: Materials Data on CsHfMg6O7 by Materials Project

description: CsMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CsMg6HfO7 sheet oriented in the (0, 0, 1) direction. Cs is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cs–O bond lengths are 3.00 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (1.98 Å) and four longer (2.11 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (2.04 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to one O atom. The Mg–O bond length is 2.03 Å. In the fourth Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are one shorter (1.89 Å) and four longer (2.12 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted corner-sharing OMg5 trigonal bipyramids. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent Cs and one Hf atom. In the third O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form a mixture of distorted edge and corner-sharing OMg5 trigonal bipyramids.