cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723355
title: Materials Data on La21Mn8Sn7C12 by Materials Project

description: La21Mn8Sn7C12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a distorted L-shaped geometry to three Sn and two equivalent C atoms. There are two shorter (3.44 Å) and one longer (3.97 Å) La–Sn bond lengths. Both La–C bond lengths are 2.59 Å. In the second La site, La is bonded to three equivalent Sn and three equivalent C atoms to form distorted LaSn3C3 octahedra that share corners with six equivalent LaSn3C3 octahedra, edges with three equivalent LaSn3C3 octahedra, and a faceface with one LaSn6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. All La–Sn bond lengths are 3.38 Å. All La–C bond lengths are 2.74 Å. In the third La site, La is bonded to six equivalent Sn atoms to form face-sharing LaSn6 octahedra. All La–Sn bond lengths are 3.47 Å. Mn is bonded in a trigonal planar geometry to three equivalent C atoms. All Mn–C bond lengths are 1.92 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine La atoms. In the second Sn site, Sn is bonded to twelve equivalent La atoms to form SnLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 44°. C is bonded to four La and two equivalent Mn atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent SnLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra.
DOI: 10.17188/1723356
title: Materials Data on SmHo3Ni4 by Materials Project

description: Ho3SmNi4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.86–2.89 Å. In the second Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.83–2.94 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Ho–Ni bond distances ranging from 2.85–2.93 Å. Sm is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.88–2.95 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ho, one Sm, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.54 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to five Ho, two equivalent Sm, and two equivalent Ni atoms.
DOI: 10.17188/1723357
title: Materials Data on Nb2RePd by Materials Project

description: Nb2RePd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2RePd ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Re and one Pd atom. The Nb–Re bond length is 2.30 Å. The Nb–Pd bond length is 2.51 Å. Re is bonded in a linear geometry to two equivalent Nb atoms. Pd is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1723358
title: Materials Data on Th(SeO3)2 by Materials Project

description: Th(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.83 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Th4+ and one Se4+ atom.
DOI: 10.17188/1723359
title: Materials Data on Ca2Mn2O5 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: 10.17188/1723360
title: Materials Data on Li2NbCr3O8 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: 10.17188/1723361
title: Materials Data on Gd(AlFe)6 by Materials Project

description: GdFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Gd–Fe bond lengths. There are a spread of Gd–Al bond distances ranging from 2.88–3.00 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd, four Fe, and six Al atoms. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Al bond distances ranging from 2.52–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Gd, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Fe, and three Al atoms. There are one shorter (2.65 Å) and two longer (2.83 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Gd, six Fe, and one Al atom. The Al–Al bond length is 2.78 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Fe, and two equivalent Al atoms.
DOI: 10.17188/1723362
title: Materials Data on HfAlRh by Materials Project

description: HfRhAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Hf, five Rh, and four equivalent Al atoms. All Hf–Hf bond lengths are 3.20 Å. There are a spread of Hf–Rh bond distances ranging from 2.82–3.19 Å. There are two shorter (3.16 Å) and two longer (3.17 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four Hf, seven Rh, and five Al atoms. The Hf–Hf bond length is 2.95 Å. There are a spread of Hf–Rh bond distances ranging from 3.01–3.06 Å. There are three shorter (3.03 Å) and two longer (3.16 Å) Hf–Al bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to six Hf and six Al atoms to form a mixture of distorted corner and edge-sharing RhHf6Al6 cuboctahedra. There are a spread of Rh–Al bond distances ranging from 2.57–2.73 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four Rh, and two equivalent Al atoms. There are a spread of Rh–Rh bond distances ranging from 2.63–2.72 Å. Both Rh–Al bond lengths are 2.53 Å. In the third Rh site, Rh is bonded in a 12-coordinate geometry to six Hf, four equivalent Rh, and two equivalent Al atoms. Both Rh–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Hf, four Rh, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Hf, two equivalent Rh, and four Al atoms. There are one shorter (2.59 Å) and one longer (2.76 Å) Al–Al bond lengths.
DOI: 10.17188/1723363
title: Materials Data on TbErO3 by Materials Project

description: ErTbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent TbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.12 Å. Tb3+ is bonded to twelve equivalent O2- atoms to form TbO12 cuboctahedra that share corners with twelve equivalent TbO12 cuboctahedra, faces with six equivalent TbO12 cuboctahedra, and faces with eight equivalent ErO6 octahedra. All Tb–O bond lengths are 3.01 Å. O2- is bonded in a linear geometry to two equivalent Er3+ and four equivalent Tb3+ atoms.
DOI: 10.17188/1723364
title: Materials Data on Y2CrN3 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: 10.17188/1723365
title: Materials Data on SnHg2(SBr)2 by Materials Project

description: Hg2Sn(SBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2Sn(SBr)2 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a T-shaped geometry to two S2- and one Br1- atom. There are one shorter (2.37 Å) and one longer (2.40 Å) Hg–S bond lengths. The Hg–Br bond length is 3.24 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to two equivalent S2- and one Br1- atom. There are one shorter (3.53 Å) and one longer (3.59 Å) Hg–S bond lengths. The Hg–Br bond length is 3.69 Å. Sn2+ is bonded in a tetrahedral geometry to two S2- and two Br1- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Sn–S bond lengths. There are one shorter (2.52 Å) and one longer (2.54 Å) Sn–Br bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Hg2+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to three Hg2+ and one Sn2+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Hg2+ and one Sn2+ atom.
DOI: 10.17188/1723366
title: Materials Data on CsInTe2 by Materials Project

description: CsInTe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 4.00–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.59 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.82–2.85 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two Cs1+ and two In3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Cs1+ and two In3+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.
DOI: 10.17188/1723367
title: Materials Data on Cs2Mo(SO)2 by Materials Project

description: Cs2Mo(SO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to five equivalent S2- and three equivalent O2- atoms. There are a spread of Cs–S bond distances ranging from 3.65–3.96 Å. There are a spread of Cs–O bond distances ranging from 3.10–3.22 Å. Mo6+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent O2- atoms. Both Mo–S bond lengths are 2.24 Å. Both Mo–O bond lengths are 1.78 Å. S2- is bonded in a 1-coordinate geometry to five equivalent Cs1+ and one Mo6+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1723368
title: Materials Data on LiVP2O7 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: 10.17188/1723369
title: Materials Data on Te4W(OF4)5 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: 10.17188/1723370
title: Materials Data on AsRuS by Materials Project

description: RuAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ru5+ is bonded to three equivalent As3- and three equivalent S2- atoms to form distorted RuAs3S3 octahedra that share corners with eight equivalent RuAs3S3 octahedra, corners with three equivalent AsRu3S tetrahedra, corners with three equivalent SAsRu3 tetrahedra, and edges with two equivalent RuAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. There are a spread of Ru–S bond distances ranging from 2.32–2.35 Å. As3- is bonded to three equivalent Ru5+ and one S2- atom to form distorted AsRu3S tetrahedra that share corners with three equivalent RuAs3S3 octahedra, corners with four equivalent AsRu3S tetrahedra, corners with nine equivalent SAsRu3 tetrahedra, and an edgeedge with one AsRu3S tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The As–S bond length is 2.41 Å. S2- is bonded to three equivalent Ru5+ and one As3- atom to form SAsRu3 tetrahedra that share corners with three equivalent RuAs3S3 octahedra, corners with four equivalent SAsRu3 tetrahedra, corners with nine equivalent AsRu3S tetrahedra, and an edgeedge with one SAsRu3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–77°.
DOI: 10.17188/1723371
title: Materials Data on DyFe5P3 by Materials Project

description: DyFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to ten Fe and six P atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.11 Å. There are a spread of Dy–P bond distances ranging from 2.79–2.88 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.55 Å. In the second Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.31 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.22–2.35 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and four P atoms to form a mixture of distorted edge, face, and corner-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.30–2.32 Å. In the fifth Fe site, Fe is bonded to one Dy and four P atoms to form distorted FeDyP4 tetrahedra that share corners with nine FeDy3P4 tetrahedra, edges with five FeDyP4 tetrahedra, and faces with two equivalent FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.24 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms.
DOI: 10.17188/1723372
title: Materials Data on Tm3Si11Pt23 by Materials Project

description: Tm3Pt23Si11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm3+ is bonded to eight equivalent Pt+1.26- atoms to form distorted corner-sharing TmPt8 cuboctahedra. All Tm–Pt bond lengths are 3.16 Å. There are four inequivalent Pt+1.26- sites. In the first Pt+1.26- site, Pt+1.26- is bonded in a distorted square co-planar geometry to four equivalent Si+1.82+ atoms. All Pt–Si bond lengths are 2.58 Å. In the second Pt+1.26- site, Pt+1.26- is bonded in a 3-coordinate geometry to two equivalent Tm3+ and three Si+1.82+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.46 Å. In the third Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of edge and corner-sharing PtSi4 tetrahedra. There are one shorter (2.43 Å) and three longer (2.50 Å) Pt–Si bond lengths. In the fourth Pt+1.26- site, Pt+1.26- is bonded to four Si+1.82+ atoms to form a mixture of distorted edge and corner-sharing PtSi4 tetrahedra. All Pt–Si bond lengths are 2.51 Å. There are three inequivalent Si+1.82+ sites. In the first Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms. In the second Si+1.82+ site, Si+1.82+ is bonded in a body-centered cubic geometry to eight Pt+1.26- atoms. In the third Si+1.82+ site, Si+1.82+ is bonded in a 7-coordinate geometry to seven Pt+1.26- atoms.
DOI: 10.17188/1723374
title: Materials Data on Ca5P3O13 by Materials Project

description: Ca5P3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.87 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.81 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.81 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded to three Ca and one P atom to form distorted edge-sharing OCa3P tetrahedra. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.
DOI: 10.17188/1723375
title: Materials Data on Li2BeCl4 by Materials Project

description: Li2BeCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with eight LiCl6 octahedra, corners with four equivalent BeCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and an edgeedge with one BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–Cl bond distances ranging from 2.56–2.73 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent LiCl6 octahedra, corners with two equivalent BeCl4 tetrahedra, edges with four LiCl6 octahedra, and edges with two equivalent BeCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.51–2.64 Å. Be2+ is bonded to four Cl1- atoms to form BeCl4 tetrahedra that share corners with six LiCl6 octahedra and edges with three LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Be–Cl bond distances ranging from 2.01–2.07 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Be2+ atom.
DOI: 10.17188/1723376
title: Materials Data on SrMg6Zr by Materials Project

description: SrMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.29–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Zr atoms to form distorted MgSr2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Zr2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.35 Å. There are one shorter (3.28 Å) and one longer (3.31 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Zr2 cuboctahedra.