cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727713
title: Materials Data on Mg5Ag by Materials Project

description: Mg5Ag crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ag atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.15 Å. Both Mg–Ag bond lengths are 2.96 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ag atoms to form distorted MgMg10Ag2 cuboctahedra that share corners with six equivalent MgMg10Ag2 cuboctahedra, edges with six equivalent MgMg11Ag cuboctahedra, and faces with five MgMg10Ag2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.24 Å. Both Mg–Ag bond lengths are 3.14 Å. In the third Mg site, Mg is bonded to eleven Mg and one Ag atom to form distorted MgMg11Ag cuboctahedra that share corners with six equivalent MgMg11Ag cuboctahedra, edges with six equivalent MgMg10Ag2 cuboctahedra, and faces with five MgMg10Ag2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. The Mg–Ag bond length is 3.07 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and two equivalent Ag atoms. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ag bond lengths are 2.96 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three equivalent Ag atoms. Both Mg–Mg bond lengths are 3.22 Å. There are two shorter (2.97 Å) and one longer (3.21 Å) Mg–Ag bond lengths. Ag is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1727714
title: Materials Data on Tb3GaCo3 by Materials Project

description: Tb3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.78–3.10 Å. There are one shorter (3.29 Å) and two longer (3.31 Å) Tb–Ga bond lengths. In the second Tb site, Tb is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Tb–Co bond distances ranging from 2.91–3.09 Å. Both Tb–Ga bond lengths are 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Tb, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.48 Å. Both Co–Ga bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Tb and two equivalent Co atoms. Ga is bonded to eight Tb and four equivalent Co atoms to form a mixture of distorted face, edge, and corner-sharing GaTb8Co4 cuboctahedra.
DOI: 10.17188/1727715
title: Materials Data on KRb(InAu2)4 by Materials Project

description: RbK(Au2In)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All Rb–Au bond lengths are 3.54 Å. K1+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms. All K–Au bond lengths are 3.52 Å. Au1- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, four equivalent Au1-, and four equivalent In+1.50+ atoms. There are a spread of Au–Au bond distances ranging from 2.75–3.14 Å. There are a spread of Au–In bond distances ranging from 2.77–3.02 Å. In+1.50+ is bonded in a 8-coordinate geometry to eight equivalent Au1- atoms.
DOI: 10.17188/1727716
title: Materials Data on V3(PO4)4 by Materials Project

description: V3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two V3(PO4)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.82–2.13 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.80–2.13 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 three VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.46–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1727717
title: Materials Data on TlV(CrS2)4 by Materials Project

description: VTl(CrS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, and edges with four CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+, one Cr3+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to one V3+ and four Cr3+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent V3+ and three Cr3+ atoms to form distorted edge-sharing SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, three Cr3+, and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1727718
title: Materials Data on ZrP2HO7 by Materials Project

description: ZrP2HO7 crystallizes in the trigonal P-3 space group. The structure is two-dimensional and consists of two ZrP2HO7 sheets oriented in the (0, 0, 1) direction. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. 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 three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All P–O bond lengths are 1.54 Å. In the second P5+ site, P5+ is bonded to one H1+ and three equivalent O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 20°. The P–H bond length is 1.40 Å. All P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Zr3+ and one P5+ atom.
DOI: 10.17188/1727722
title: Materials Data on Na3SmTi2Nb2O12 by Materials Project

description: Na3SmTi2Nb2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.56 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.22 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OSm2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Sm3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Sm3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1727723
title: Materials Data on FeNiSb6 by Materials Project

description: FeNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–Sb bond distances ranging from 2.51–2.53 Å. Ni2+ is bonded to six Sb+0.83- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom.
DOI: 10.17188/1727724
title: Materials Data on Co(CN)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: 10.17188/1727725
title: Materials Data on ErHfRu2 by Materials Project

description: ErHfRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Er–Ru bond lengths are 2.86 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Hf–Ru bond lengths are 2.86 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Hf atoms.
DOI: 10.17188/1727727
title: Materials Data on CaAlSiO5 by Materials Project

description: CaAlSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Al atoms. In the second O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCa2AlSi tetrahedra. In the third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Al, and one Si atom.
DOI: 10.17188/1727728
title: Materials Data on La2Sn4Ir by Materials Project

description: La2IrSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.41 Å. In the second La site, La is bonded in a 4-coordinate geometry to four equivalent Ir and ten Sn atoms. All La–Ir bond lengths are 3.67 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.83 Å. Ir is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.60–2.66 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six La, one Ir, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six La and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four La and two equivalent Ir atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four La and two equivalent Ir atoms.
DOI: 10.6084/m9.figshare.13673830
title: Dynamic spatial temperature field record of 5mm depth blood layer under laser photothermolysis

description: Recorded by WRNK-191 armored needle wire thermocouples(Yan Li automation instrument Co., Ltd., China) and corresponding temperature measurement modules, measured points were 1mm horizontal interval of temperature measurement points (terminal of thermocouples) from 5W, 100Hz,7s laser irradiating center to 2mm distance in 1mm, 1.5mm,2mm,2.5mm depth. This dataset can be utilized for researching of laser blood interacting during photothermolysis. In dataset, AI6, AI7, AI8 were corresponding to 2mm, 1mm and 0mm distance from laser irradiating center. Calibrating data files were the measurement of same point by these three thermocouples and standard thermometer(SSN-61, Yowexa sensor system Co., Ltd, Shenzhen, China).<br>
DOI: 10.17188/1727729
title: Materials Data on CaNiGe by Materials Project

description: CaNiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to four equivalent Ni and five equivalent Ge atoms. All Ca–Ni bond lengths are 3.00 Å. There are four shorter (3.10 Å) and one longer (3.25 Å) Ca–Ge bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ca and four equivalent Ni atoms.
DOI: 10.6084/m9.figshare.13673830.v1
title: Dynamic spatial temperature field record of 5mm depth blood layer under laser photothermolysis

description: Recorded by WRNK-191 armored needle wire thermocouples(Yan Li automation instrument Co., Ltd., China) and corresponding temperature measurement modules, measured points were 1mm horizontal interval of temperature measurement points (terminal of thermocouples) from 5W, 100Hz,7s laser irradiating center to 2mm distance in 1mm, 1.5mm,2mm,2.5mm depth. This dataset can be utilized for researching of laser blood interacting during photothermolysis. In dataset, AI6, AI7, AI8 were corresponding to 2mm, 1mm and 0mm distance from laser irradiating center. Calibrating data files were the measurement of same point by these three thermocouples and standard thermometer(SSN-61, Yowexa sensor system Co., Ltd, Shenzhen, China).<br>
DOI: 10.17188/1727730
title: Materials Data on CaPrCrO4 by Materials Project

description: PrCaCrO4 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.75 Å. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two equivalent Pr3+, and one Cr3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and one Cr3+ atom to form distorted corner-sharing OCa2Pr2Cr square pyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Cr3+ atoms.
DOI: 10.17188/1727731
title: Materials Data on Zr2TcRh by Materials Project

description: Zr2TcRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Rh atoms. All Zr–Tc bond lengths are 2.86 Å. All Zr–Rh bond lengths are 2.86 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1727732
title: Materials Data on La2Ti2CuO8 by Materials Project

description: La2Ti2CuO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.95 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with four equivalent CuO4 trigonal pyramids. All Cu–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1727733
title: Materials Data on Mg2Bi by Materials Project

description: BiMg2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.47 Å. There are two shorter (3.26 Å) and four longer (3.41 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four equivalent Bi atoms. There are two shorter (3.32 Å) and four longer (3.46 Å) Mg–Mg bond lengths. There are two shorter (3.25 Å) and two longer (3.38 Å) Mg–Bi bond lengths. Bi is bonded to ten Mg and two equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing BiMg10Bi2 cuboctahedra. Both Bi–Bi bond lengths are 3.32 Å.