cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1664206
title: Materials Data on Li8Nd7Ge10 by Materials Project

description: Li8Nd7Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share corners with five equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. There are two shorter (3.14 Å) and one longer (3.19 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.64–2.77 Å. In the second Li site, Li is bonded to three Nd and four Ge atoms to form distorted LiNd3Ge4 tetrahedra that share a cornercorner with one NdGe6 octahedra, corners with four equivalent LiNd3Ge4 tetrahedra, edges with six LiNd3Ge4 tetrahedra, and faces with four LiNd3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.15 Å) and one longer (3.17 Å) Li–Nd bond lengths. There are a spread of Li–Ge bond distances ranging from 2.57–2.73 Å. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.14 Å) and two longer (3.16 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Nd–Ge bond distances ranging from 3.13–3.33 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.20 Å) and two longer (3.21 Å) Nd–Ge bond lengths. In the fourth Nd site, Nd is bonded to six Ge atoms to form NdGe6 octahedra that share corners with four equivalent LiNd3Ge4 tetrahedra, edges with two equivalent NdGe6 octahedra, and edges with eight equivalent LiNd3Ge4 tetrahedra. There are four shorter (3.12 Å) and two longer (3.15 Å) Nd–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Nd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Li and three Nd atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Nd, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Nd, and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths.
DOI: 10.17188/1664207
title: Materials Data on V2P2O7 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: 10.17188/1664209
title: Materials Data on Sr2MnReO6 by Materials Project

description: Sr2MnReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent MnO6 octahedra. All Sr–O bond lengths are 2.87 Å. Re6+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.93 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.13 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Re6+, and one Mn2+ atom.
DOI: 10.17188/1664210
title: Materials Data on Tm2Ga2Fe15 by Materials Project

description: Tm2Fe15Ga2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Tm–Fe bond distances ranging from 2.91–3.23 Å. In the second Tm site, Tm is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Ga atoms. There are a spread of Tm–Fe bond distances ranging from 2.93–3.20 Å. Both Tm–Ga bond lengths are 2.92 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, eight Fe, and two equivalent Ga atoms to form FeTm2Ga2Fe8 cuboctahedra that share corners with fourteen FeTm2Ga2Fe8 cuboctahedra, edges with six equivalent FeTm3GaFe8 cuboctahedra, and faces with ten FeTm2Ga2Fe8 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Tm, eight Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.59 Å. Both Fe–Ga bond lengths are 2.86 Å. In the third Fe site, Fe is bonded to three Tm, eight Fe, and one Ga atom to form a mixture of distorted edge, face, and corner-sharing FeTm3GaFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.40 Å. The Fe–Ga bond length is 2.62 Å. Ga is bonded in a 8-coordinate geometry to one Tm, twelve Fe, and one Ga atom. The Ga–Ga bond length is 2.53 Å.
DOI: 10.17188/1664212
title: Materials Data on CaNdMn2O6 by Materials Project

description: CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_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 2.35–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.65 Å. Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent Nd3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one Nd3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra.
DOI: 10.17188/1664213
title: Materials Data on Na2Mg2NiH6 by Materials Project

description: Na2Mg2NiH6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 1-coordinate geometry to five H atoms. There are a spread of Na–H bond distances ranging from 2.33–2.64 Å. In the second Na site, Na is bonded to six H atoms to form distorted NaH6 pentagonal pyramids that share corners with four equivalent MgH6 octahedra, corners with two equivalent NiH4 tetrahedra, edges with four equivalent MgH6 octahedra, and an edgeedge with one NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Na–H bond distances ranging from 2.32–2.48 Å. Mg is bonded to six H atoms to form distorted MgH6 octahedra that share corners with four equivalent MgH6 octahedra, corners with two equivalent NaH6 pentagonal pyramids, an edgeedge with one MgH6 octahedra, edges with two equivalent NaH6 pentagonal pyramids, and edges with two equivalent NiH4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of Mg–H bond distances ranging from 1.98–2.21 Å. Ni is bonded to four H atoms to form NiH4 tetrahedra that share corners with two equivalent NaH6 pentagonal pyramids, edges with four equivalent MgH6 octahedra, and an edgeedge with one NaH6 pentagonal pyramid. There is two shorter (1.58 Å) and two longer (1.59 Å) Ni–H bond length. There are four inequivalent H sites. In the first H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge and corner-sharing HNa2Mg2Ni trigonal bipyramids. In the second H site, H is bonded in a 4-coordinate geometry to two Na and two equivalent Mg atoms. In the third H site, H is bonded in a distorted rectangular see-saw-like geometry to one Na, two equivalent Mg, and one Ni atom. In the fourth H site, H is bonded to two Na, two equivalent Mg, and one Ni atom to form a mixture of distorted edge, face, and corner-sharing HNa2Mg2Ni square pyramids.
DOI: 10.17188/1664214
title: Materials Data on Li2FeSiO4 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: 10.17188/1664216
title: Materials Data on CrAg(PSe3)2 by Materials Project

description: CrAg(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrAg(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent AgSe6 octahedra. There are two shorter (2.56 Å) and four longer (2.57 Å) Cr–Se bond lengths. Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are four shorter (2.88 Å) and two longer (2.89 Å) Ag–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom.
DOI: 10.17188/1664217
title: Materials Data on Tm3Ge by Materials Project

description: Tm3Ge is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Ge atoms to form distorted TmTm8Ge4 cuboctahedra that share corners with twelve equivalent TmTm8Ge4 cuboctahedra, edges with eight equivalent TmTm8Ge4 cuboctahedra, edges with eight equivalent GeTm12 cuboctahedra, faces with four equivalent GeTm12 cuboctahedra, and faces with ten equivalent TmTm8Ge4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.38 Å) Tm–Tm bond lengths. All Tm–Ge bond lengths are 3.38 Å. In the second Tm site, Tm is bonded in a square co-planar geometry to eight equivalent Tm and four equivalent Ge atoms. All Tm–Ge bond lengths are 3.14 Å. Ge is bonded to twelve Tm atoms to form GeTm12 cuboctahedra that share corners with four equivalent GeTm12 cuboctahedra, edges with eight equivalent GeTm12 cuboctahedra, edges with sixteen equivalent TmTm8Ge4 cuboctahedra, faces with four equivalent GeTm12 cuboctahedra, and faces with eight equivalent TmTm8Ge4 cuboctahedra.
DOI: 10.17188/1664218
title: Materials Data on Tb2InCu2 by Materials Project

description: Tb2Cu2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent In atoms. There are two shorter (2.89 Å) and four longer (2.92 Å) Tb–Cu bond lengths. All Tb–In bond lengths are 3.36 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Tb, one Cu, and two equivalent In atoms. The Cu–Cu bond length is 2.57 Å. Both Cu–In bond lengths are 3.05 Å. In is bonded to eight equivalent Tb and four equivalent Cu atoms to form a mixture of face and corner-sharing InTb8Cu4 cuboctahedra.
DOI: 10.17188/1664219
title: Materials Data on PuHg3 by Materials Project

description: PuHg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a distorted body-centered cubic geometry to fourteen Hg atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Pu–Hg bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Pu and four equivalent Hg atoms. All Hg–Hg bond lengths are 3.19 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to six equivalent Pu and eight equivalent Hg atoms.
DOI: 10.17188/1664222
title: Materials Data on Pb3BrF5 by Materials Project

description: Pb3BrF5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.22–2.52 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three equivalent Br1- and two F1- atoms. There are two shorter (2.98 Å) and one longer (3.16 Å) Pb–Br bond lengths. There are one shorter (2.32 Å) and one longer (2.34 Å) Pb–F bond lengths. In the third Pb2+ site, Pb2+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing PbF5 square pyramids. There are a spread of Pb–F bond distances ranging from 2.34–2.49 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Pb2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms.
DOI: 10.17188/1664223
title: Materials Data on Yb2W8(SO4)3 by Materials Project

description: (W)2Yb2W6(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight tungsten molecules and two Yb2W6(SO4)3 sheets oriented in the (1, 0, 0) direction. In each Yb2W6(SO4)3 sheet, Yb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Yb–O bond distances ranging from 2.22–2.58 Å. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.33 Å. In the second W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.28 Å. In the third W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.11 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Yb3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Yb3+, one W3+, and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one S2- atom.
DOI: 10.17188/1664225
title: Materials Data on Ba2Ti4Cr2O13 by Materials Project

description: Ba2Ti4Cr2O13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.26 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with three TiO6 octahedra, and edges with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.78–2.24 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent CrO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ti4+ and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OTi3Cr trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+, two equivalent Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to one Ba2+, two Ti4+, and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OBaTi2Cr2 trigonal pyramids.
DOI: 10.17188/1664226
title: Materials Data on Li2Cr3(CO3)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: 10.17188/1664227
title: Materials Data on U4Co by Materials Project

description: U4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight U4Co clusters. U is bonded in a single-bond geometry to one Co atom. The U–Co bond length is 2.46 Å. Co is bonded in a tetrahedral geometry to four equivalent U atoms.
DOI: 10.17188/1664228
title: Materials Data on Sn2P3O10 by Materials Project

description: Sn2P3O10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sn2P3O10 sheets oriented in the (0, 0, 1) direction. Sn+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.32 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn+2.50+ and one P5+ atom.
DOI: 10.17188/1664229
title: Materials Data on Li2Cr(CO3)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: 10.17188/1664230
title: Materials Data on UGePd by Materials Project

description: UPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of U–Pd bond distances ranging from 3.04–3.22 Å. There are a spread of U–Ge bond distances ranging from 3.05–3.20 Å. Pd is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.61–2.77 Å. Ge is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Pd atoms.
DOI: 10.17188/1664232
title: Materials Data on In(FeO2)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: 10.17188/1664233
title: Materials Data on CeIn2Pd3 by Materials Project

description: CePd3In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 1-coordinate geometry to nine Pd and one In atom. There are a spread of Ce–Pd bond distances ranging from 2.94–3.47 Å. The Ce–In bond length is 3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to three equivalent Ce, two equivalent Pd, and five In atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–In bond distances ranging from 2.75–3.01 Å. In the second Pd site, Pd is bonded in a 11-coordinate geometry to three equivalent Ce, four Pd, and four In atoms. There are one shorter (2.84 Å) and one longer (3.07 Å) Pd–Pd bond lengths. There are a spread of Pd–In bond distances ranging from 2.76–3.06 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to three equivalent Ce, two equivalent Pd, and four In atoms. There are a spread of Pd–In bond distances ranging from 2.75–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to six Pd atoms. In the second In site, In is bonded in a 8-coordinate geometry to one Ce and seven Pd atoms.
DOI: 10.17188/1664234
title: Materials Data on Eu2CuIr by Materials Project

description: Eu2IrCu 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 four equivalent Ir and four equivalent Cu atoms. All Eu–Ir bond lengths are 3.06 Å. All Eu–Cu bond lengths are 3.06 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1664235
title: Materials Data on LiCo2(PO4)3 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