cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710935
title: Materials Data on MnIn2(SeS)2 by Materials Project

description: MnIn2(SeS)2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MnIn2(SeS)2 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to one Se2- and three equivalent S2- atoms to form MnSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent MnSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 59°. The Mn–Se bond length is 2.69 Å. All Mn–S bond lengths are 2.39 Å. 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 MnSeS3 tetrahedra, corners with three equivalent InSeS3 tetrahedra, and edges with six equivalent InSe6 octahedra. There are three shorter (2.73 Å) and three longer (2.84 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to one Se2- and three equivalent S2- atoms to form InSeS3 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with six equivalent InSeS3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The In–Se bond length is 2.61 Å. All In–S bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the second Se2- site, Se2- is bonded to one Mn2+ and three equivalent In3+ atoms to form distorted corner-sharing SeMnIn3 trigonal pyramids. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a trigonal planar geometry to three equivalent Mn2+ atoms.
DOI: 10.17188/1710936
title: Materials Data on YSiOs2C by Materials Project

description: YOs2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Y–C bond lengths are 2.69 Å. Os+1.50- is bonded in a 4-coordinate geometry to three equivalent Si4+ and one C4- atom. There are one shorter (2.48 Å) and two longer (2.49 Å) Os–Si bond lengths. The Os–C bond length is 1.89 Å. Si4+ is bonded in a 6-coordinate geometry to six equivalent Os+1.50- atoms. C4- is bonded to four equivalent Y3+ and two equivalent Os+1.50- atoms to form a mixture of edge and corner-sharing CY4Os2 octahedra. The corner-sharing octahedral tilt angles are 22°.
DOI: 10.17188/1710937
title: Materials Data on YCoSn by Materials Project

description: YCoSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six equivalent Co and six equivalent Sn atoms. There are a spread of Y–Co bond distances ranging from 3.00–3.45 Å. There are a spread of Y–Sn bond distances ranging from 3.14–3.23 Å. Co is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Co atoms.
DOI: 10.17188/1710938
title: Materials Data on Tl2FeS2 by Materials Project

description: FeTl2S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Fe–S bond lengths are 2.13 Å. Tl1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Tl–S bond lengths are 3.12 Å. S2- is bonded to one Fe2+ and four equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing STl4Fe square pyramids.
DOI: 10.17188/1710939
title: Materials Data on Ca2Zn3Ag by Materials Project

description: Ca2AgZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.30 Å) and two longer (3.36 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.14–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.15–3.42 Å. Ag is bonded in a 10-coordinate geometry to six Ca and four Zn atoms. There are three shorter (2.71 Å) and one longer (2.82 Å) Ag–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Zn atoms. The Zn–Zn bond length is 2.62 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms.
DOI: 10.17188/1710940
title: Materials Data on KCo3Cu(AsO4)3 by Materials Project

description: KCo3Cu(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.00 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.10–2.21 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 60–62°. There is two shorter (1.73 Å) and two longer (1.75 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Co2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Co2+, and one As5+ atom.
DOI: 10.17188/1710941
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are four shorter (3.40 Å) and two longer (3.41 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a hexagonal planar geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 3.39–3.41 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to three S2- atoms. There are one shorter (2.94 Å) and two longer (2.95 Å) Ca–S bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form a mixture of face and corner-sharing SnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.59 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form face-sharing SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.53–2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second S2- site, S2- is bonded to four Ca2+ and two equivalent Sn4+ atoms to form a mixture of distorted face and corner-sharing SCa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Sn4+ atoms.
DOI: 10.17188/1710943
title: Materials Data on Mg2P2H4O9 by Materials Project

description: Mg2P2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with five PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1710944
title: Materials Data on Li2AlCuF6 by Materials Project

description: Li2CuAlF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent F1- atoms to form distorted LiF12 cuboctahedra that share corners with twelve equivalent LiF12 cuboctahedra, faces with six equivalent LiF12 cuboctahedra, faces with four equivalent CuF6 octahedra, and faces with four equivalent AlF6 octahedra. All Li–F bond lengths are 2.82 Å. Cu1+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–F bond lengths are 2.16 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent LiF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.81 Å. F1- is bonded in a distorted linear geometry to four equivalent Li1+, one Cu1+, and one Al3+ atom.
DOI: 10.17188/1710945
title: Materials Data on PmEuZn2 by Materials Project

description: EuPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.19 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.19 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Pm atoms.
DOI: 10.17188/1710946
title: Materials Data on GdIr3 by Materials Project

description: GdIr3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.07–3.34 Å. In the second Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are a spread of Gd–Ir bond distances ranging from 3.08–3.44 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.71 Å. In the second Ir site, Ir is bonded to five Gd and seven Ir atoms to form a mixture of distorted edge, corner, and face-sharing IrGd5Ir7 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.63–2.72 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Gd and six Ir atoms. In the fourth Ir site, Ir is bonded to six equivalent Gd and six Ir atoms to form IrGd6Ir6 cuboctahedra that share corners with twelve IrGd5Ir7 cuboctahedra, edges with six equivalent IrGd6Ir6 cuboctahedra, and faces with eighteen IrGd5Ir7 cuboctahedra.
DOI: 10.17188/1710947
title: Materials Data on Li2CrO2 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: 10.17188/1710948
title: Materials Data on LiCoSiO4 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: 10.17188/1710949
title: Materials Data on LiMn2OF3 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: 10.17188/1710950
title: Materials Data on Li2Cr5(Si2O5)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: 10.17188/1710951
title: Materials Data on BaSrTi2O6 by Materials Project

description: BaSrTi2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.82 Å) and eight longer (2.87 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are eight shorter (2.77 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1710952
title: Materials Data on YbCoC2 by Materials Project

description: YbCoC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.65 Å) and four longer (2.71 Å) Yb–C bond lengths. Co2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.89 Å) and two longer (1.99 Å) Co–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Yb3+, two equivalent Co2+, and one C+2.50- atom. The C–C bond length is 1.36 Å.
DOI: 10.17188/1710953
title: Materials Data on SrGd2BeO5 by Materials Project

description: SrBeGd2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.87 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.62–1.71 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.43–2.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Gd3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Gd3+ atoms.
DOI: 10.17188/1710954
title: Materials Data on Na2NiPCO7 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: 10.17188/1710955
title: Materials Data on KNb(CuS2)2 by Materials Project

description: KCu2NbS4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.35–3.76 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.30–2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.35 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.35 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, one Nb5+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Nb5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms.
DOI: 10.17188/1710957
title: Materials Data on SrMg6Si by Materials Project

description: SrMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face and corner-sharing SrMg10Si2 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.26–3.49 Å. Both Sr–Si bond lengths are 3.25 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Sr, four Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.43 Å. The Mg–Si bond length is 2.90 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two shorter (3.16 Å) and four longer (3.24 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sr, four Mg, and two equivalent Si atoms. There are one shorter (3.26 Å) and one longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr and ten Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent Sr and six Mg atoms.