cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674714
title: Materials Data on Rb4Fe2S5 by Materials Project

description: Rb4Fe2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.80 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.87 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.26–3.74 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.25 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, an edgeedge with one SRb4Fe2 octahedra, edges with four SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–67°. In the second S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, edges with two equivalent SRb4Fe2 octahedra, edges with three SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–73°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Fe3+ atoms. In the fifth S2- site, S2- is bonded to four Rb1+ and two equivalent Fe3+ atoms to form distorted SRb4Fe2 octahedra that share corners with four SRb6Fe pentagonal bipyramids, edges with two equivalent SRb4Fe2 octahedra, and edges with three SRb6Fe pentagonal bipyramids.
DOI: 10.17188/1674715
title: Materials Data on H6CN8O5 by Materials Project

description: CN5H4N3O4H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two dinitramide molecules, two water molecules, and two CN5H4 clusters. In each CN5H4 cluster, C4+ is bonded in a trigonal planar geometry to three N atoms. There are a spread of C–N bond distances ranging from 1.32–1.39 Å. There are five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the second N site, N is bonded in a linear geometry to two N atoms. There is one shorter (1.14 Å) and one longer (1.24 Å) N–N bond length. In the third N site, N is bonded in a bent 120 degrees geometry to one C4+ and one N atom. In the fourth N site, N is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N site, N is bonded in a single-bond geometry to one N atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1674717
title: Materials Data on RbPH6C2(NO)4 by Materials Project

description: RbC2PH6(NO)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.29 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.27 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent O2- atoms. Both P–N bond lengths are 1.71 Å. Both P–O bond lengths are 1.51 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1674718
title: Materials Data on Mn(InSe2)2 by Materials Project

description: MnIn2Se4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2Se4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.52 Å) and one longer (2.59 Å) Mn–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with three equivalent MnSe4 tetrahedra, corners with three equivalent InSe4 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.78 Å) and three longer (2.86 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.62 Å) and three longer (2.67 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent Mn2+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the third Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted SeMnIn3 tetrahedra that share corners with six equivalent SeMnIn3 tetrahedra, corners with three equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeIn4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four In3+ atoms to form distorted SeIn4 trigonal pyramids that share corners with three equivalent SeMnIn3 tetrahedra, corners with six equivalent SeIn4 trigonal pyramids, and edges with three equivalent SeMnIn3 tetrahedra.
DOI: 10.17188/1674719
title: Materials Data on Li2V3CoO8 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: 10.17188/1674721
title: Materials Data on La3Fe5O12 by Materials Project

description: La3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) La–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Fe–O bond lengths are 1.91 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Fe3+ atoms.
DOI: 10.17188/1674722
title: Materials Data on La2NiO4 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: 10.17188/1674724
title: Materials Data on Rb2U(ClO)4 by Materials Project

description: Rb2U(OCl)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.25 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.75 Å. U is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both U–O bond lengths are 1.82 Å. There are two shorter (2.64 Å) and two longer (2.70 Å) U–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one U atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent Rb and one U atom. In the second Cl site, Cl is bonded in a 1-coordinate geometry to three equivalent Rb and one U atom.
DOI: 10.17188/1674726
title: Materials Data on Cs2BiAuCl6 by Materials Project

description: Cs2AuBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 3.87 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.73 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.74 Å. Cl1- is bonded to four equivalent Cs1+, one Au1+, and one Bi3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4BiAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1674727
title: Materials Data on Fe(Co5N4)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: 10.17188/1674728
title: Materials Data on Ce5Ga2Ge by Materials Project

description: Ce5Ga2Ge crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Ga and two equivalent Ge atoms to form corner-sharing CeGa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. All Ce–Ga bond lengths are 3.19 Å. Both Ce–Ge bond lengths are 3.11 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to one Ce, three equivalent Ga, and two equivalent Ge atoms. The Ce–Ce bond length is 2.80 Å. There are one shorter (3.05 Å) and two longer (3.13 Å) Ce–Ga bond lengths. Both Ce–Ge bond lengths are 3.16 Å. Ga is bonded in a 9-coordinate geometry to eight Ce and one Ga atom. The Ga–Ga bond length is 2.74 Å. Ge is bonded in a 10-coordinate geometry to ten Ce atoms.
DOI: 10.17188/1674729
title: Materials Data on CeSm3 by Materials Project

description: Sm3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Ce atoms to form SmCe4Sm8 cuboctahedra that share corners with four equivalent CeSm12 cuboctahedra, corners with fourteen equivalent SmCe4Sm8 cuboctahedra, edges with six equivalent CeSm12 cuboctahedra, edges with twelve equivalent SmCe4Sm8 cuboctahedra, faces with four equivalent CeSm12 cuboctahedra, and faces with sixteen equivalent SmCe4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.59–3.61 Å. There are two shorter (3.59 Å) and two longer (3.60 Å) Sm–Ce bond lengths. Ce is bonded to twelve equivalent Sm atoms to form CeSm12 cuboctahedra that share corners with six equivalent CeSm12 cuboctahedra, corners with twelve equivalent SmCe4Sm8 cuboctahedra, edges with eighteen equivalent SmCe4Sm8 cuboctahedra, faces with eight equivalent CeSm12 cuboctahedra, and faces with twelve equivalent SmCe4Sm8 cuboctahedra.
DOI: 10.17188/1674731
title: Materials Data on Sr2V3HO9 by Materials Project

description: Sr2V3HO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.97 Å. There are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.70 Å) and two longer (1.79 Å) V–O bond length. In the third V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.71–1.82 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one V+4.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one V+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent V+4.33+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one V+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one V+4.33+, and one H1+ atom.
DOI: 10.17188/1674733
title: Materials Data on Ca by Materials Project

description: Ca is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.89 Å) and six longer (3.91 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to twelve Ca atoms to form a mixture of edge, corner, and face-sharing CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.89 Å.
DOI: 10.17188/1674734
title: Materials Data on K3Cu2H7 by Materials Project

description: K3Cu2H7 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 distorted q6 geometry to nine H+0.71- atoms. There are a spread of K–H bond distances ranging from 2.64–2.88 Å. In the second K1+ site, K1+ is bonded to twelve H+0.71- atoms to form KH12 cuboctahedra that share corners with four equivalent KH12 cuboctahedra, faces with four equivalent KH12 cuboctahedra, and faces with eight equivalent CuH6 octahedra. There are eight shorter (2.62 Å) and four longer (2.67 Å) K–H bond lengths. Cu1+ is bonded to six H+0.71- atoms to form CuH6 octahedra that share corners with five equivalent CuH6 octahedra and faces with four equivalent KH12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cu–H bond distances ranging from 1.70–1.89 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded to four K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. All H–K bond lengths are 2.67 Å. In the third H+0.71- site, H+0.71- is bonded to five equivalent K1+ and one Cu1+ atom to form distorted HK5Cu octahedra that share corners with seventeen HK4Cu2 octahedra, edges with eight equivalent HK5Cu octahedra, and faces with four equivalent HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth H+0.71- site, H+0.71- is bonded to four equivalent K1+ and two equivalent Cu1+ atoms to form a mixture of face, edge, and corner-sharing HK4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. Both H–Cu bond lengths are 1.85 Å.
DOI: 10.17188/1674735
title: Materials Data on NaTi2(AsO4)3 by Materials Project

description: NaTi2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.49 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is three shorter (1.92 Å) and three longer (2.01 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.70 Å) and two longer (1.71 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one As5+ atom.
DOI: 10.17188/1674736
title: Materials Data on Al(NF2)3 by Materials Project

description: AlNF6N2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one AlNF6 framework. In the AlNF6 framework, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.86 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Al3+ and one N1+ atom.
DOI: 10.17188/1674737
title: Materials Data on ErGaNi by Materials Project

description: ErNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.85–3.03 Å. There are a spread of Er–Ga bond distances ranging from 2.98–3.10 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.63 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Ni atoms.
DOI: 10.17188/1674738
title: Materials Data on YCrO4 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: 10.17188/1674739
title: Materials Data on LiMnF3 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: 10.17188/1674741
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.90 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the third Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.20 Å. In the fourth 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 2.68–3.18 Å. In the fifth 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 2.78–3.07 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with three MgSi5 tetrahedra, corners with three equivalent MgSi4 trigonal pyramids, and an edgeedge with one MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.60–2.84 Å. In the seventh Mg site, Mg is bonded to four Si atoms to form distorted MgSi4 tetrahedra that share corners with four MgSi5 tetrahedra, an edgeedge with one MgSi5 tetrahedra, and an edgeedge with one MgSi4 trigonal pyramid. There are a spread of Mg–Si bond distances ranging from 2.67–2.82 Å. In the eighth 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 2.69–3.09 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a distorted pentagonal bipyramidal geometry to seven Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.