cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718854
title: Materials Data on K3SbS3 by Materials Project

description: K3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (3.19 Å) and three longer (3.35 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.18 Å) and three longer (3.37 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. All K–S bond lengths are 3.51 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SK6Sb pentagonal bipyramids.
DOI: 10.17188/1718855
title: Materials Data on CsCdInTe3 by Materials Project

description: CsCdInTe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are two shorter (3.91 Å) and four longer (4.02 Å) Cs–Te bond lengths. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.89 Å) Cd–Te bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four equivalent CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Cd–Te bond lengths. In the third Cd2+ site, Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with four CdTe4 tetrahedra and corners with four InTe4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.88 Å) Cd–Te bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four CdTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.86 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent InTe4 tetrahedra and corners with four CdTe4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.86 Å) In–Te bond lengths. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+ and two In3+ atoms. In the sixth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two Cd2+, and one In3+ atom.
DOI: 10.17188/1718856
title: Materials Data on DyN7O15 by Materials Project

description: Dy(NO3)5N2 crystallizes in the trigonal P3_1 space group. The structure is zero-dimensional and consists of six ammonia molecules and three Dy(NO3)5 clusters. In each Dy(NO3)5 cluster, Dy3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Dy–O bond distances ranging from 2.42–2.55 Å. There are five inequivalent N+3.86+ sites. In the first N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the second N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. In the third N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fourth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N+3.86+ site, N+3.86+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one N+3.86+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one N+3.86+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Dy3+ and one N+3.86+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one N+3.86+ atom.
DOI: 10.17188/1718857
title: Materials Data on Li2MnBr4 by Materials Project

description: Li2MnBr4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent MnBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.70 Å) and four longer (2.85 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with four equivalent MnBr6 octahedra and edges with six LiBr6 octahedra. There are two shorter (2.67 Å) and four longer (2.76 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.59 Å) and four longer (2.78 Å) Mn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second Br1- site, Br1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing BrLi3Mn2 square pyramids.
DOI: 10.17188/1718858
title: Materials Data on ZrCu(O2F3)2 by Materials Project

description: ZrCu(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCu(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Zr–F bond distances ranging from 2.02–2.08 Å. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–O bond lengths are 1.80 Å. Both Cu–F bond lengths are 2.36 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a single-bond geometry to one Zr atom. In the third F site, F is bonded in a distorted linear geometry to one Zr and one Cu atom.
DOI: 10.17188/1718859
title: Materials Data on PtRhBr4N5Cl by Materials Project

description: RhPtN5Br3ClBr crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules and four RhPtN5Br3Cl clusters. In each RhPtN5Br3Cl cluster, Rh3+ is bonded in a distorted octahedral geometry to five N3- and one Cl1- atom. There are a spread of Rh–N bond distances ranging from 1.86–2.25 Å. The Rh–Cl bond length is 2.39 Å. Pt5+ is bonded in a single-bond geometry to one N3- atom. The Pt–N bond length is 1.82 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in an L-shaped geometry to one Rh3+ and one Br2+ atom. The N–Br bond length is 1.74 Å. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Rh3+ and one Pt5+ atom. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Rh3+ and one Br2+ atom. The N–Br bond length is 1.89 Å. There are two inequivalent Br2+ sites. In the first Br2+ site, Br2+ is bonded in a water-like geometry to two equivalent N3- atoms. In the second Br2+ site, Br2+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.
DOI: 10.17188/1718860
title: Materials Data on Ba3Cr2WO9 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: 10.17188/1718861
title: Materials Data on PRhSe by Materials Project

description: RhPSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh3+ is bonded to three equivalent P1- and three equivalent Se2- atoms to form RhP3Se3 octahedra that share corners with twelve equivalent RhP3Se3 octahedra, corners with three equivalent PRh3Se tetrahedra, and corners with three equivalent SePRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. All Rh–P bond lengths are 2.38 Å. All Rh–Se bond lengths are 2.53 Å. P1- is bonded to three equivalent Rh3+ and one Se2- atom to form PRh3Se tetrahedra that share corners with three equivalent RhP3Se3 octahedra, corners with six equivalent PRh3Se tetrahedra, and corners with nine equivalent SePRh3 tetrahedra. The corner-sharing octahedral tilt angles are 77°. The P–Se bond length is 2.34 Å. Se2- is bonded to three equivalent Rh3+ and one P1- atom to form SePRh3 tetrahedra that share corners with three equivalent RhP3Se3 octahedra, corners with six equivalent SePRh3 tetrahedra, and corners with nine equivalent PRh3Se tetrahedra. The corner-sharing octahedral tilt angles are 78°.
DOI: 10.17188/1718863
title: Materials Data on TiPd by Materials Project

description: TiPd is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to eight equivalent Pd atoms to form a mixture of distorted edge, face, and corner-sharing TiPd8 cuboctahedra. All Ti–Pd bond lengths are 2.79 Å. Pd is bonded to eight equivalent Ti atoms to form a mixture of distorted edge, face, and corner-sharing PdTi8 cuboctahedra.
DOI: 10.17188/1718864
title: Materials Data on K3SmF6 by Materials Project

description: K3SmF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All K–F bond lengths are 2.71 Å. In the second K1+ site, K1+ is bonded in a linear geometry to two equivalent F1- atoms. Both K–F bond lengths are 2.39 Å. Sm3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.25 Å) and two longer (2.26 Å) Sm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Sm3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one K1+ and one Sm3+ atom.
DOI: 10.17188/1718865
title: Materials Data on YLuRu2 by Materials Project

description: LuYRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Lu–Ru bond lengths are 2.92 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Y–Ru bond lengths are 2.92 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.
DOI: 10.17188/1718866
title: Materials Data on NiPb2WO6 by Materials Project

description: WNiPb2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.08 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent NiO6 octahedra. All Pb–O bond lengths are 2.85 Å. O2- is bonded in a distorted linear geometry to one W6+, one Ni2+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1718867
title: Materials Data on V9O17 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: 10.17188/1718868
title: Materials Data on Zr3Ti2(PbO3)5 by Materials Project

description: Zr3Ti2(PbO3)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.48 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.48 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.21 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to three O2- atoms. There are two shorter (2.42 Å) and one longer (2.47 Å) Pb–O bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ti4+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and two equivalent Pb2+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and three Pb2+ atoms.
DOI: 10.17188/1718869
title: Materials Data on Rb2TaCuI6 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: 10.17188/1718870
title: Materials Data on Co5SnO12 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: 10.17188/1718872
title: Materials Data on ErAlCu4 by Materials Project

description: ErCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (2.98 Å) and twelve longer (3.27 Å) Er–Cu bond lengths. All Er–Al bond lengths are 2.98 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Er, six equivalent Cu, and three equivalent Al atoms to form CuEr3Al3Cu6 cuboctahedra that share corners with nine equivalent AlEr3Cu9 cuboctahedra, corners with twelve equivalent CuEr4Al2Cu6 cuboctahedra, edges with six equivalent CuEr3Al3Cu6 cuboctahedra, faces with three equivalent AlEr3Cu9 cuboctahedra, and faces with twenty CuEr3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Al bond lengths are 2.98 Å. In the second Cu site, Cu is bonded to four equivalent Er, six Cu, and two equivalent Al atoms to form distorted CuEr4Al2Cu6 cuboctahedra that share corners with four equivalent AlEr3Cu9 cuboctahedra, corners with twenty CuEr3Al3Cu6 cuboctahedra, edges with ten equivalent CuEr4Al2Cu6 cuboctahedra, faces with six equivalent AlEr3Cu9 cuboctahedra, and faces with sixteen CuEr3Al3Cu6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.50 Å. Al is bonded to three equivalent Er and nine Cu atoms to form distorted AlEr3Cu9 cuboctahedra that share corners with twenty-one CuEr3Al3Cu6 cuboctahedra, edges with six equivalent AlEr3Cu9 cuboctahedra, faces with two equivalent AlEr3Cu9 cuboctahedra, and faces with twenty-one CuEr3Al3Cu6 cuboctahedra.
DOI: 10.17188/1718873
title: Materials Data on Li3V3P8O29 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: 10.17188/1718875
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.89 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.17 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.54 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.