cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742520
title: Materials Data on Ba3TaN3Cl2 by Materials Project

description: Ba3TaN3Cl2 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Ba–N bond lengths are 2.70 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four N3- and three Cl1- atoms. There are a spread of Ba–N bond distances ranging from 2.67–3.21 Å. There are a spread of Ba–Cl bond distances ranging from 3.23–3.32 Å. Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.92–2.02 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Ba2+ and one Ta5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded to six equivalent Ba2+ atoms to form a mixture of distorted corner and face-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 25–40°. In the third Cl1- site, Cl1- is bonded to six Ba2+ atoms to form a mixture of corner and edge-sharing ClBa6 octahedra. The corner-sharing octahedra tilt angles range from 15–47°.
DOI: 10.17188/1742521
title: Materials Data on LiVOF3 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: 10.17188/1742522
title: Materials Data on Li4Mn5Cr(PO4)6 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: 10.17188/1742523
title: Materials Data on Ga2SbTe4Cl7 by Materials Project

description: Ga2SbTe4Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.38 Å) Ga–Cl bond lengths. Sb3+ is bonded in a distorted see-saw-like geometry to four Te+0.50- atoms. There are a spread of Sb–Te bond distances ranging from 2.87–3.21 Å. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 7-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.69–3.99 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and two Cl1- atoms. The Te–Te bond length is 2.71 Å. There are one shorter (3.63 Å) and one longer (3.95 Å) Te–Cl bond lengths. In the third Te+0.50- site, Te+0.50- is bonded in a 8-coordinate geometry to two Te+0.50- and six Cl1- atoms. The Te–Te bond length is 2.79 Å. There are a spread of Te–Cl bond distances ranging from 3.72–4.05 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to two equivalent Sb3+, one Te+0.50-, and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.15 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ and two Te+0.50- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te+0.50- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te+0.50- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and three Te+0.50- atoms.
DOI: 10.17188/1742525
title: Materials Data on GdRe2 by Materials Project

description: GdRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Re atoms. There are a spread of Gd–Re bond distances ranging from 3.17–3.20 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Gd and six equivalent Re atoms to form a mixture of face, edge, and corner-sharing ReGd6Re6 cuboctahedra. All Re–Re bond lengths are 2.74 Å. In the second Re site, Re is bonded to six equivalent Gd and six Re atoms to form a mixture of face, edge, and corner-sharing ReGd6Re6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.80 Å) Re–Re bond lengths.
DOI: 10.17188/1742526
title: Materials Data on RbBi3F10 by Materials Project

description: RbBi3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.89 Å. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to one Rb1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FRbBi3 tetrahedra.
DOI: 10.17188/1742527
title: Materials Data on LiFeCoO4 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: 10.17188/1742528
title: Materials Data on Fe5O7F3 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: 10.17188/1742529
title: Materials Data on K3Ca by Materials Project

description: K3Ca is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a body-centered cubic geometry to four equivalent K and four equivalent Ca atoms. All K–K bond lengths are 4.36 Å. All K–Ca bond lengths are 4.36 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1742531
title: Materials Data on Hf2BeRe by Materials Project

description: BeHf2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeHf2Re ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Hf atoms. Both Be–Hf bond lengths are 2.56 Å. Hf is bonded in a linear geometry to one Be and one Re atom. The Hf–Re bond length is 2.30 Å. Re is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1742532
title: Materials Data on Y2AgRh by Materials Project

description: Y2RhAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2RhAg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Rh and one Ag atom. The Y–Rh bond length is 2.41 Å. The Y–Ag bond length is 3.01 Å. Rh is bonded in a linear geometry to two equivalent Y atoms. Ag is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1742533
title: Materials Data on V4O7 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: 10.17188/1742534
title: Materials Data on Zr(Zn10Cu)2 by Materials Project

description: ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.04 Å) Zr–Zn bond lengths. Cu is bonded to twelve Zn atoms to form CuZn12 cuboctahedra that share corners with six equivalent CuZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Cu cuboctahedra, and faces with six equivalent ZnZrZn10Cu cuboctahedra. There are six shorter (2.49 Å) and six longer (2.79 Å) Cu–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and six equivalent Zn atoms. There are two shorter (2.64 Å) and four longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Cu, and ten Zn atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent ZnZrZn10Cu cuboctahedra, edges with two equivalent ZnZrZn10Cu cuboctahedra, edges with three equivalent CuZn12 cuboctahedra, a faceface with one CuZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Cu cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.
DOI: 10.17188/1742535
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: 10.17188/1742536
title: Materials Data on LiScGa2 by Materials Project

description: LiScGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiScGa2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.65 Å. Sc is bonded in a linear geometry to two equivalent Ga atoms. Both Sc–Ga bond lengths are 2.74 Å. Ga is bonded in a linear geometry to one Li and one Sc atom.
DOI: 10.17188/1742537
title: Materials Data on Na11Mn13O32 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: 10.17188/1742538
title: Materials Data on CaHF by Materials Project

description: CaFH is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent F1- atoms. All Ca–H bond lengths are 2.37 Å. All Ca–F bond lengths are 2.37 Å. H1- is bonded to four equivalent Ca2+ atoms to form HCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with twelve equivalent HCa4 tetrahedra, and edges with six equivalent FCa4 tetrahedra. F1- is bonded to four equivalent Ca2+ atoms to form FCa4 tetrahedra that share corners with four equivalent HCa4 tetrahedra, corners with twelve equivalent FCa4 tetrahedra, and edges with six equivalent HCa4 tetrahedra.
DOI: 10.17188/1742540
title: Materials Data on Ba10Ge7O3 by Materials Project

description: Ba10Ge7O3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted hexagonal planar geometry to six Ge atoms. There are four shorter (3.54 Å) and two longer (3.65 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a distorted bent 120 degrees geometry to four equivalent Ge and two equivalent O atoms. All Ba–Ge bond lengths are 3.55 Å. Both Ba–O bond lengths are 2.66 Å. In the third Ba site, Ba is bonded in a distorted bent 150 degrees geometry to three Ge and two equivalent O atoms. There are one shorter (3.42 Å) and two longer (3.50 Å) Ba–Ge bond lengths. Both Ba–O bond lengths are 2.66 Å. In the fourth Ba site, Ba is bonded to twelve equivalent Ge atoms to form face-sharing BaGe12 cuboctahedra. All Ba–Ge bond lengths are 3.58 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to four Ba atoms to form distorted corner-sharing OBa4 tetrahedra.
DOI: 10.17188/1742541
title: Materials Data on Pd(NO)6 by Materials Project

description: PdN4(NO3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight azanide;palladium molecules and sixteen nitric acid molecules.
DOI: 10.17188/1742542
title: Materials Data on LaSeS by Materials Project

description: LaSeS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to four equivalent Se1- and five equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.09–3.27 Å. There are a spread of La–S bond distances ranging from 2.92–3.18 Å. Se1- is bonded in a 12-coordinate geometry to four equivalent La3+ and one Se1- atom. The Se–Se bond length is 2.52 Å. S2- is bonded to five equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing SLa5 trigonal bipyramids.
DOI: 10.17188/1742543
title: Materials Data on Mn2Si2O7 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: 10.17188/1742544
title: Materials Data on Nb3Fe8Si by Materials Project

description: Nb3Fe8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 9-coordinate geometry to one Nb, twelve Fe, and three equivalent Si atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.74–2.82 Å. All Nb–Si bond lengths are 2.88 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. All Nb–Nb bond lengths are 3.01 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.83 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. There are a spread of Nb–Fe bond distances ranging from 2.72–2.95 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. There are three shorter (2.38 Å) and three longer (2.39 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.79 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve FeNb4Fe6Si2 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeNb3Fe6Si3 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to four Nb, six Fe, and two equivalent Si atoms to form FeNb4Fe6Si2 cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.42 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.85 Å. In the fourth Fe site, Fe is bonded to five Nb, six Fe, and one Si atom to form FeNb5Fe6Si cuboctahedra that share corners with eighteen FeNb3Fe6Si3 cuboctahedra, edges with six FeNb5Fe6Si cuboctahedra, and faces with eighteen FeNb3Fe6Si3 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. The Fe–Si bond length is 2.69 Å. Si is bonded in a 1-coordinate geometry to four Nb and twelve Fe atoms.
DOI: 10.17188/1742545
title: Materials Data on NaMnCu3Se4 by Materials Project

description: NaMnCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Na1+ is bonded to four equivalent Se2- atoms to form NaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Na–Se bond lengths are 2.73 Å. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Mn–Se bond lengths are 2.35 Å. Cu+1.67+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent NaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent MnSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded to one Na1+, one Mn2+, and three equivalent Cu+1.67+ atoms to form a mixture of distorted edge and corner-sharing SeNaMnCu3 trigonal bipyramids.
DOI: 10.17188/1742546
title: Materials Data on SrCa3 by Materials Project

description: SrCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ca atoms to form SrCa12 cuboctahedra that share corners with twelve equivalent SrCa12 cuboctahedra, edges with twenty-four equivalent CaSr4Ca8 cuboctahedra, faces with six equivalent SrCa12 cuboctahedra, and faces with twelve equivalent CaSr4Ca8 cuboctahedra. All Sr–Ca bond lengths are 3.98 Å. Ca is bonded to four equivalent Sr and eight equivalent Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with twelve equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen equivalent CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen equivalent CaSr4Ca8 cuboctahedra. All Ca–Ca bond lengths are 3.98 Å.
DOI: 10.17188/1742547
title: Materials Data on U2Si5Ru3 by Materials Project

description: U2Ru3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.29 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.41–2.61 Å. In the second Ru2+ site, Ru2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.36–2.49 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Ru2+, and two Si+2.40- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four equivalent U3+, three Ru2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Ru2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four equivalent U3+, three Ru2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1742548
title: Materials Data on PNF6 by Materials Project

description: N2(PF6)2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules and four PF6 clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All P–F bond lengths are 1.63 Å. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1742549
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 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 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the second 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 2.60–3.20 Å. In the third 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 2.76–3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.25 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 2.74–3.01 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.81 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.41 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 (2.52 Å) and one longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 1-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.51 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.