cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682902
title: Materials Data on AlIn(AgS2)2 by Materials Project

description: InAl(AgS2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent AlS4 tetrahedra. All Ag–S bond lengths are 2.59 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra, corners with four equivalent InS4 tetrahedra, and corners with four equivalent AlS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. In3+ is bonded to four equivalent S2- atoms to form InS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight AgS4 tetrahedra. All In–S bond lengths are 2.50 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with eight AgS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two Ag1+, one In3+, and one Al3+ atom to form corner-sharing SAlInAg2 tetrahedra.
DOI: 10.17188/1682905
title: Materials Data on GdIn2Ni9 by Materials Project

description: GdNi9In2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent In atoms. There are eight shorter (3.00 Å) and eight longer (3.26 Å) Gd–Ni bond lengths. All Gd–In bond lengths are 3.25 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Gd, seven Ni, and three equivalent In atoms to form distorted NiGd2In3Ni7 cuboctahedra that share corners with eighteen NiGd2In3Ni7 cuboctahedra, edges with nine NiGd2In2Ni8 cuboctahedra, and faces with twenty NiGd2In3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.38–2.53 Å. There are one shorter (2.60 Å) and two longer (2.78 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded to two equivalent Gd, eight Ni, and two equivalent In atoms to form a mixture of distorted edge, corner, and face-sharing NiGd2In2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–2.65 Å. Both Ni–In bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent In atoms to form NiIn4Ni8 cuboctahedra that share corners with sixteen NiGd2In2Ni8 cuboctahedra, edges with two equivalent NiIn4Ni8 cuboctahedra, and faces with twenty NiGd2In3Ni7 cuboctahedra. All Ni–In bond lengths are 2.83 Å. In is bonded in a 6-coordinate geometry to two equivalent Gd, twelve Ni, and one In atom. The In–In bond length is 2.92 Å.
DOI: 10.17188/1682906
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: 10.17188/1682907
title: Materials Data on Li7Mn5O12 by Materials Project

description: Li7Mn5O12 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.06–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are four shorter (2.06 Å) and two longer (2.24 Å) Li–O bond lengths. There are three inequivalent Mn+3.40+ sites. In the first Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are four shorter (1.97 Å) and two longer (2.25 Å) Mn–O bond lengths. In the third Mn+3.40+ site, Mn+3.40+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.40+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.
DOI: 10.17188/1682908
title: Materials Data on Ce2TlAg by Materials Project

description: Ce2AgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Tl atoms. All Ce–Ag bond lengths are 3.30 Å. All Ce–Tl bond lengths are 3.30 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1682909
title: Materials Data on Al2CrIr by Materials Project

description: CrIrAl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrIrAl2 ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Al atoms. Both Cr–Al bond lengths are 2.71 Å. Ir is bonded in a linear geometry to two equivalent Al atoms. Both Ir–Al bond lengths are 2.34 Å. Al is bonded in a linear geometry to one Cr and one Ir atom.
DOI: 10.17188/1682910
title: Materials Data on NaMnPCO7 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: 10.17188/1682911
title: Materials Data on Be3Ge by Materials Project

description: Be3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ge atoms to form distorted BeBe8Ge4 cuboctahedra that share corners with twelve equivalent BeBe8Ge4 cuboctahedra, edges with eight equivalent GeBe12 cuboctahedra, edges with sixteen BeBe8Ge4 cuboctahedra, faces with four equivalent GeBe12 cuboctahedra, and faces with fourteen BeBe8Ge4 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.48 Å) Be–Be bond lengths. All Be–Ge bond lengths are 2.48 Å. In the second Be site, Be is bonded to eight equivalent Be and four equivalent Ge atoms to form distorted BeBe8Ge4 cuboctahedra that share corners with four equivalent BeBe8Ge4 cuboctahedra, corners with eight equivalent GeBe12 cuboctahedra, edges with twenty-four BeBe8Ge4 cuboctahedra, faces with six equivalent GeBe12 cuboctahedra, and faces with twelve BeBe8Ge4 cuboctahedra. All Be–Ge bond lengths are 2.46 Å. Ge is bonded to twelve Be atoms to form GeBe12 cuboctahedra that share corners with four equivalent GeBe12 cuboctahedra, corners with eight equivalent BeBe8Ge4 cuboctahedra, edges with eight equivalent GeBe12 cuboctahedra, edges with sixteen equivalent BeBe8Ge4 cuboctahedra, faces with four equivalent GeBe12 cuboctahedra, and faces with fourteen BeBe8Ge4 cuboctahedra.
DOI: 10.17188/1682912
title: Materials Data on Sr2ZnGe by Materials Project

description: Sr2ZnGe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2ZnGe ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Zn and one Ge atom. The Sr–Zn bond length is 3.40 Å. The Sr–Ge bond length is 2.88 Å. Zn is bonded in a linear geometry to two equivalent Sr atoms. Ge is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1682913
title: Materials Data on Ni3S2 by Materials Project

description: Ni3S2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing NiS4 tetrahedra. There are a spread of Ni–S bond distances ranging from 2.20–2.52 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.25 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to six Ni+1.33+ atoms.
DOI: 10.17188/1682914
title: Materials Data on Li2CoAgF6 by Materials Project

description: (Li)2CoAgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight lithium molecules and one CoAgF6 framework. In the CoAgF6 framework, Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.87 Å. Ag1+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.27 Å. F1- is bonded in a linear geometry to one Co3+ and one Ag1+ atom.
DOI: 10.17188/1682915
title: Materials Data on B by Materials Project

description: B crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–2.05 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.68–2.04 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fourth B site, B is bonded in a 4-coordinate geometry to four B atoms. The B–B bond length is 1.63 Å.
DOI: 10.17188/1682916
title: Materials Data on Gd2Cu(GeO4)2 by Materials Project

description: Gd2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.78 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.97 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Gd3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Gd3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGd2CuGe trigonal pyramids.
DOI: 10.17188/1682917
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ga atoms to form distorted MgMg3Ga9 cuboctahedra that share corners with nine equivalent MgMg3Ga9 cuboctahedra, corners with nine equivalent GaMg6Ga6 cuboctahedra, edges with six equivalent MgMg3Ga9 cuboctahedra, edges with twelve equivalent GaMg4Ga8 cuboctahedra, faces with five equivalent MgMg3Ga9 cuboctahedra, and faces with fifteen GaMg4Ga8 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. There are six shorter (3.00 Å) and three longer (3.03 Å) Mg–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with eighteen equivalent GaMg4Ga8 cuboctahedra, edges with eight equivalent MgMg3Ga9 cuboctahedra, edges with ten GaMg4Ga8 cuboctahedra, faces with eight equivalent MgMg3Ga9 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are two shorter (3.00 Å) and six longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Mg and six equivalent Ga atoms to form distorted GaMg6Ga6 cuboctahedra that share corners with eighteen equivalent MgMg3Ga9 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with six equivalent MgMg3Ga9 cuboctahedra, and faces with fourteen GaMg4Ga8 cuboctahedra.
DOI: 10.17188/1682918
title: Materials Data on LiTi(SO)2 by Materials Project

description: LiO2TiS2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiS2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li1+ is bonded to six equivalent O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (1.91 Å) and two longer (2.56 Å) Li–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one O2- atom. The O–O bond length is 1.38 Å. In the TiS2 sheet, Ti3+ is bonded to six equivalent S atoms to form edge-sharing TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Ti–S bond lengths. S is bonded in a distorted T-shaped geometry to three equivalent Ti3+ atoms.
DOI: 10.17188/1682919
title: Materials Data on Ti3Se by Materials Project

description: Ti3Se crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Se atoms. All Ti–Ti bond lengths are 2.85 Å. All Ti–Se bond lengths are 2.58 Å. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with six equivalent SeTi6 pentagonal pyramids, edges with six equivalent TiTi12 cuboctahedra, edges with six equivalent SeTi6 pentagonal pyramids, and faces with six equivalent TiTi12 cuboctahedra. All Ti–Ti bond lengths are 3.20 Å. Se is bonded to six equivalent Ti atoms to form distorted SeTi6 pentagonal pyramids that share corners with six equivalent TiTi12 cuboctahedra, edges with six equivalent TiTi12 cuboctahedra, and edges with six equivalent SeTi6 pentagonal pyramids.
DOI: 10.17188/1682920
title: Materials Data on NaLaNb4O12 by Materials Project

description: NaLaNb4O12 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.82 Å) Na–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with two equivalent NaO12 cuboctahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Nb–O bond distances ranging from 1.94–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1682921
title: Materials Data on MgAl3 by Materials Project

description: Al3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with eight equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen equivalent AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight equivalent Al atoms to form AlMg4Al8 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgAl12 cuboctahedra, edges with twenty-four AlMg4Al8 cuboctahedra, faces with six equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form AlMg4Al8 cuboctahedra that share corners with twelve equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å.
DOI: 10.17188/1682922
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.83–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the fourth 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 2.69–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 hexagonal pyramids. There are a spread of Si–Si bond distances ranging from 2.40–2.50 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. Both Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.45 Å) and one longer (2.65 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to one Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.