cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704675
title: Materials Data on Zn5(NO8)2 by Materials Project

description: (ZnO2)5(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two ZnO2 sheets oriented in the (1, 0, 0) direction. In each ZnO2 sheet, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the third Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Zn–O bond distances ranging from 1.89–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom.
DOI: 10.17188/1704676
title: Materials Data on Li2MnO2F 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: 10.17188/1704677
title: Materials Data on NaSr3Be3B3O9F4 by Materials Project

description: NaSr3Be3B3O9F4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are three shorter (2.25 Å) and one longer (2.42 Å) Na–F bond lengths. Sr2+ is bonded in a 7-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.69–3.05 Å. There are one shorter (2.46 Å) and two longer (2.56 Å) Sr–F bond lengths. Be2+ is bonded to three O2- and one F1- atom to form corner-sharing BeO3F tetrahedra. There is one shorter (1.59 Å) and two longer (1.60 Å) Be–O bond length. The Be–F bond length is 1.70 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one 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 bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+, one Be2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Na1+ and three equivalent Sr2+ atoms to form distorted FNaSr3 tetrahedra that share corners with four equivalent FNaSr3 tetrahedra, a cornercorner with one FNaBe3 trigonal pyramid, and edges with two equivalent FNaSr3 tetrahedra. In the second F1- site, F1- is bonded to one Na1+ and three equivalent Be2+ atoms to form distorted corner-sharing FNaBe3 trigonal pyramids.
DOI: 10.17188/1704678
title: Materials Data on CoSb(PO4)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: 10.17188/1704679
title: Materials Data on Gd2TiZnO6 by Materials Project

description: Gd2ZnTiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OGd2TiZn trigonal pyramids.
DOI: 10.17188/1704680
title: Materials Data on LaMoBrO4 by Materials Project

description: LaMoO4Br crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.48–2.67 Å. There are a spread of La–Br bond distances ranging from 3.15–3.30 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and three Br1- atoms. There are a spread of La–O bond distances ranging from 2.47–2.66 Å. There are a spread of La–Br bond distances ranging from 3.18–3.30 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.34 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.33 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.30 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.28 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two equivalent Mo6+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.47 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.47 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ and five O2- atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1704681
title: Materials Data on Nd4MnSe6O 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: 10.17188/1704682
title: Materials Data on ZrAlW4 by Materials Project

description: ZrW4Al is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Al atoms. All Zr–W bond lengths are 3.14 Å. All Zr–Al bond lengths are 3.27 Å. W is bonded to three equivalent Zr, six equivalent W, and three equivalent Al atoms to form a mixture of edge, face, and corner-sharing WZr3Al3W6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) W–W bond lengths. All W–Al bond lengths are 3.13 Å. Al is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms.
DOI: 10.17188/1704683
title: Materials Data on Ti3TePb4O13 by Materials Project

description: Ti3Pb4TeO13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with six PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with three PbO7 hexagonal pyramids, edges with two equivalent TeO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.67 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent TiO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.68 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 42–43°. There is three shorter (1.94 Å) and three longer (1.95 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two equivalent Pb2+, and one Te6+ atom.
DOI: 10.17188/1704684
title: Materials Data on MnCu2(SO4)2 by Materials Project

description: MnCu2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn7+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.70–2.33 Å. Cu+2.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.22 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.54 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Cu+2.50+, and one S2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Cu+2.50+, and one S2+ atom.
DOI: 10.17188/1704685
title: Materials Data on Ti2MnMo by Materials Project

description: Ti2MoMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MoMn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a distorted linear geometry to one Mo and one Mn atom. The Ti–Mo bond length is 2.23 Å. The Ti–Mn bond length is 2.62 Å. Mo is bonded in a linear geometry to two equivalent Ti atoms. Mn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1704686
title: Materials Data on V3Ag by Materials Project

description: V3Ag is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Ag atoms to form VV8Ag4 cuboctahedra that share corners with twelve equivalent VV8Ag4 cuboctahedra, edges with eight equivalent AgV12 cuboctahedra, edges with sixteen VV8Ag4 cuboctahedra, faces with four equivalent AgV12 cuboctahedra, and faces with fourteen VV8Ag4 cuboctahedra. There are four shorter (2.74 Å) and four longer (2.77 Å) V–V bond lengths. All V–Ag bond lengths are 2.77 Å. In the second V site, V is bonded to eight equivalent V and four equivalent Ag atoms to form distorted VV8Ag4 cuboctahedra that share corners with four equivalent VV8Ag4 cuboctahedra, corners with eight equivalent AgV12 cuboctahedra, edges with twenty-four VV8Ag4 cuboctahedra, faces with six equivalent AgV12 cuboctahedra, and faces with twelve VV8Ag4 cuboctahedra. All V–Ag bond lengths are 2.74 Å. Ag is bonded to twelve V atoms to form AgV12 cuboctahedra that share corners with four equivalent AgV12 cuboctahedra, corners with eight equivalent VV8Ag4 cuboctahedra, edges with eight equivalent AgV12 cuboctahedra, edges with sixteen equivalent VV8Ag4 cuboctahedra, faces with four equivalent AgV12 cuboctahedra, and faces with fourteen VV8Ag4 cuboctahedra.
DOI: 10.17188/1704687
title: Materials Data on AlCr4CuSe8 by Materials Project

description: Cr4CuAlSe8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent CuSe4 tetrahedra, corners with three equivalent AlSe4 tetrahedra, and edges with six equivalent CrSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.60 Å) Cr–Se bond lengths. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–Se bond lengths are 2.44 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with twelve equivalent CrSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Al–Se bond lengths are 2.45 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Cr3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SeAlCr3 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc10m1k7
title: CCDC 941828: Experimental Crystal Structure Determination

description: Related Article: Yu-hui Tan|2021|CSD Communication|||
DOI: 10.17188/1704688
title: Materials Data on ZrScPd2 by Materials Project

description: ScZrPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrPd2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Pd atoms. Both Sc–Pd bond lengths are 2.34 Å. Zr is bonded in a linear geometry to two equivalent Pd atoms. Both Zr–Pd bond lengths are 2.58 Å. Pd is bonded in a linear geometry to one Sc and one Zr atom.
DOI: 10.17188/1704689
title: Materials Data on NaGaTe2 by Materials Project

description: NaGaTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Te2- atoms to form distorted NaTe4 tetrahedra that share corners with four equivalent NaTe4 tetrahedra and corners with eight equivalent GaTe4 tetrahedra. All Na–Te bond lengths are 3.12 Å. Ga3+ is bonded to four equivalent Te2- atoms to form GaTe4 tetrahedra that share corners with four equivalent GaTe4 tetrahedra and corners with eight equivalent NaTe4 tetrahedra. All Ga–Te bond lengths are 2.66 Å. Te2- is bonded to two equivalent Na1+ and two equivalent Ga3+ atoms to form distorted corner-sharing TeNa2Ga2 tetrahedra.
DOI: 10.17188/1704690
title: Materials Data on LaYNi10 by Materials Project

description: LaYNi10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of La–Ni bond distances ranging from 2.85–3.19 Å. Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.16 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to one La, two equivalent Y, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.84 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent La, one Y, and eight Ni atoms. There are four shorter (2.43 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiLa2Y2Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the fourth Ni site, Ni is bonded to four equivalent La and eight Ni atoms to form NiLa4Ni8 cuboctahedra that share corners with sixteen NiLa2Y2Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiLa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the fifth Ni site, Ni is bonded to two equivalent La, two equivalent Y, and eight Ni atoms to form NiLa2Y2Ni8 cuboctahedra that share corners with sixteen NiY4Ni8 cuboctahedra, edges with ten NiLa2Y2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths.
DOI: 10.17188/1704691
title: Materials Data on Tb2Ga8Co by Materials Project

description: Tb2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of face and corner-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 2.99 Å. There are two shorter (2.95 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.
DOI: 10.17188/1704692
title: Materials Data on DyYIn2 by Materials Project

description: DyYIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.27 Å. Y is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Y–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.
DOI: 10.17188/1704693
title: Materials Data on Pr3Bi4Au3 by Materials Project

description: Pr3Au3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Au and eight equivalent Bi atoms. All Pr–Au bond lengths are 3.18 Å. There are four shorter (3.54 Å) and four longer (3.65 Å) Pr–Bi bond lengths. Au is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Au–Bi bond lengths are 2.92 Å. Bi is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Au atoms.
DOI: 10.17188/1704694
title: Materials Data on Ca4Si6W5O17 by Materials Project

description: (W)3Ca4W2Si6O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of six tungsten molecules and one Ca4W2Si6O17 framework. In the Ca4W2Si6O17 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.53 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.29 Å. In the second W2+ site, W2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.51 Å. There are three inequivalent Si+2.67+ sites. In the first Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si+2.67+ site, Si+2.67+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two W2+, and one Si+2.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+2.67+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si+2.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si+2.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+2.67+ atoms.
DOI: 10.17188/1704695
title: Materials Data on LiBeH3 by Materials Project

description: LiBeH3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.84–2.19 Å. Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There are a spread of Be–H bond distances ranging from 1.40–1.46 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a T-shaped geometry to two equivalent Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1704696
title: Materials Data on Nd4Ru by Materials Project

description: Nd4Ru is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Ru clusters. Nd is bonded in a single-bond geometry to one Ru atom. The Nd–Ru bond length is 2.63 Å. Ru is bonded in a tetrahedral geometry to four equivalent Nd atoms.