cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693299
title: Materials Data on Mn4Fe8Si3Ge by Materials Project

description: Mn4Fe8GeSi3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe and six Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.38–2.44 Å. There are three shorter (2.80 Å) and three longer (2.81 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Fe, three equivalent Ge, and three equivalent Si atoms. There are a spread of Mn–Fe bond distances ranging from 2.42–2.49 Å. All Mn–Ge bond lengths are 2.81 Å. All Mn–Si bond lengths are 2.81 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the third Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. There are three shorter (2.42 Å) and one longer (2.49 Å) Fe–Mn bond lengths. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. In the fourth Fe site, Fe is bonded in a body-centered cubic geometry to four Mn, one Ge, and three equivalent Si atoms. The Fe–Ge bond length is 2.50 Å. All Fe–Si bond lengths are 2.42 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four Si atoms. All Fe–Si bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. In the seventh Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Mn, three equivalent Ge, and one Si atom. All Fe–Ge bond lengths are 2.45 Å. The Fe–Si bond length is 2.40 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to six Mn and eight Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Fe atoms.
DOI: 10.17188/1693301
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
DOI: 10.17188/1693302
title: Materials Data on Ce8AlPd24 by Materials Project

description: Ce8Pd24Al crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and a faceface with one AlPd6 octahedra. There are a spread of Ce–Pd bond distances ranging from 2.98–3.01 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the third Pd site, Pd is bonded in a 1-coordinate geometry to four equivalent Ce and one Al atom. The Pd–Al bond length is 2.46 Å. Al is bonded to six equivalent Pd atoms to form AlPd6 octahedra that share faces with eight equivalent CePd12 cuboctahedra.
DOI: 10.17188/1693304
title: Materials Data on Li8Fe2O7 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: 10.17188/1693305
title: Materials Data on Tb(Fe3Mo)3 by Materials Project

description: TbFe9Mo3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to three Mo and seventeen Fe atoms. There are two shorter (3.05 Å) and one longer (3.17 Å) Tb–Mo bond lengths. There are a spread of Tb–Fe bond distances ranging from 3.01–3.32 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 1-coordinate geometry to one Tb, four equivalent Mo, and nine Fe atoms. All Mo–Mo bond lengths are 2.97 Å. There are a spread of Mo–Fe bond distances ranging from 2.44–2.69 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to one Tb, three Mo, and ten Fe atoms. The Mo–Mo bond length is 2.45 Å. There are a spread of Mo–Fe bond distances ranging from 2.61–2.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, three Mo, and seven Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe7Mo3 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Mo, and six Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Fe6Mo4 cuboctahedra. Both Fe–Fe bond lengths are 2.65 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Mo, and eight Fe atoms. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, three Mo, and seven Fe atoms. The Fe–Fe bond length is 2.67 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, five Mo, and eight Fe atoms.
DOI: 10.17188/1693307
title: Materials Data on KCeTi2O6 by Materials Project

description: KCeTi2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All K–O bond lengths are 2.77 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Ce–O bond lengths are 2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Ce3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1693308
title: Materials Data on KBaY(BO2)6 by Materials Project

description: KBaY(B3O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.94 Å) and six longer (2.97 Å) K–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–2.98 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.29 Å) Y–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ba2+, one Y3+, and one B3+ atom.
DOI: 10.17188/1693309
title: Materials Data on Ba2LaCoCu2O7 by Materials Project

description: Ba2LaCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.98 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.53 Å) La–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.98 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1693310
title: Materials Data on La9Ni5O19 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: 10.17188/1693311
title: Materials Data on K2Fe(PSe3)2 by Materials Project

description: K2Fe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.98 Å. Fe2+ is bonded in an octahedral geometry to six Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.62–2.77 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Fe2+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Fe2+, and one P4+ atom.
DOI: 10.17188/1693312
title: Materials Data on CrSnRu2 by Materials Project

description: CrRu2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CrRu2Sn ribbons oriented in the (1, 0, 0) direction. Cr is bonded in a linear geometry to two equivalent Ru atoms. Both Cr–Ru bond lengths are 2.04 Å. Ru is bonded in a linear geometry to one Cr and one Sn atom. The Ru–Sn bond length is 2.58 Å. Sn is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1693313
title: Materials Data on Te2Mo by Materials Project

description: MoTe2 is Molybdenite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 octahedra. There are a spread of Mo–Te bond distances ranging from 2.71–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1693314
title: Materials Data on YGaIr by Materials Project

description: YIrGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to five equivalent Ir and six equivalent Ga atoms. There are a spread of Y–Ir bond distances ranging from 2.88–3.07 Å. There are a spread of Y–Ga bond distances ranging from 3.10–3.23 Å. Ir is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.61–2.68 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Ir atoms.
DOI: 10.17188/1693315
title: Materials Data on LuMgTiS4 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: 10.17188/1693316
title: Materials Data on Li3TiMn4O8 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: 10.17188/1693317
title: Materials Data on EuMgSi by Materials Project

description: EuMgSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent EuSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with six equivalent EuSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.88 Å. Eu2+ is bonded to five equivalent Si4- atoms to form EuSi5 trigonal bipyramids that share corners with eight equivalent MgSi4 tetrahedra, corners with eight equivalent EuSi5 trigonal bipyramids, edges with six equivalent MgSi4 tetrahedra, and edges with six equivalent EuSi5 trigonal bipyramids. There are one shorter (3.17 Å) and four longer (3.23 Å) Eu–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to four equivalent Mg2+ and five equivalent Eu2+ atoms.
DOI: 10.17188/1693318
title: Materials Data on Mo2O by Materials Project

description: MoOMo is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded to four equivalent O atoms to form a mixture of corner and edge-sharing MoO4 tetrahedra. All Mo–O bond lengths are 2.42 Å. O is bonded in a body-centered cubic geometry to eight equivalent Mo atoms.
DOI: 10.17188/1693319
title: Materials Data on YbCoGe2 by Materials Project

description: YbCoGe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.18 Å. There are a spread of Yb–Ge bond distances ranging from 3.13–3.32 Å. Co is bonded in a 5-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.28–2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Yb, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Yb and four equivalent Co atoms.
DOI: 10.17188/1693320
title: Materials Data on Sc3Si3Pt by Materials Project

description: Sc3PtSi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to three equivalent Pt2- and seven Si+1.33- atoms. There are one shorter (3.04 Å) and two longer (3.10 Å) Sc–Pt bond lengths. There are a spread of Sc–Si bond distances ranging from 2.72–2.93 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.85 Å. In the third Sc2+ site, Sc2+ is bonded in a 9-coordinate geometry to three equivalent Pt2- and six Si+1.33- atoms. There are two shorter (3.11 Å) and one longer (3.14 Å) Sc–Pt bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.90 Å. Pt2- is bonded in a 4-coordinate geometry to six Sc2+ and four Si+1.33- atoms. There are three shorter (2.42 Å) and one longer (2.58 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Pt2-, and one Si+1.33- atom. The Si–Si bond length is 2.38 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Sc2+, one Pt2-, and two Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Sc2+, one Pt2-, and one Si+1.33- atom.
DOI: 10.17188/1693321
title: Materials Data on Fe12Ge3As2 by Materials Project

description: Fe12Ge3As2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Fe, two equivalent Ge, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.91 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Fe–Ge bond lengths. There are one shorter (2.45 Å) and one longer (2.64 Å) Fe–As bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Fe, two equivalent Ge, and two As atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.90 Å. There are one shorter (2.41 Å) and one longer (2.52 Å) Fe–Ge bond lengths. There are one shorter (2.46 Å) and one longer (2.64 Å) Fe–As bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Ge atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ge bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Ge atoms. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ge bond lengths are 2.38 Å. In the fifth Fe site, Fe is bonded in a trigonal bipyramidal geometry to three equivalent Ge and two As atoms. All Fe–Ge bond lengths are 2.38 Å. Both Fe–As bond lengths are 2.33 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to ten Fe, two equivalent Ge, and two As atoms. Both Fe–Fe bond lengths are 2.84 Å. Both Fe–Ge bond lengths are 2.74 Å. Both Fe–As bond lengths are 2.68 Å. Ge is bonded in a 9-coordinate geometry to nine Fe atoms. There are two inequivalent As sites. In the first As site, As is bonded in a 10-coordinate geometry to ten Fe atoms. In the second As site, As is bonded in a 10-coordinate geometry to ten Fe atoms.
DOI: 10.17188/1693322
title: Materials Data on CeNdAl4 by Materials Project

description: NdCeAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All Nd–Ce bond lengths are 3.45 Å. All Nd–Al bond lengths are 3.31 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Al atoms. All Ce–Al bond lengths are 3.30 Å. Al is bonded to three equivalent Nd, three equivalent Ce, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlCe3Nd3Al6 cuboctahedra. There are three shorter (2.80 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1693323
title: Materials Data on Li2TiVO4 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: 10.17188/1693324
title: Materials Data on V5Fe3O16 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: 10.17188/1693325
title: Materials Data on AsCS2NOF8 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: 10.17188/1693327
title: Materials Data on EuNi4B by Materials Project

description: EuNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Eu–Ni bond lengths are 2.93 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Eu–Ni bond lengths are 2.91 Å. All Eu–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Eu and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Eu, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Eu and six equivalent Ni atoms.
DOI: 10.17188/1693328
title: Materials Data on Sr11(GeN5)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: 10.17188/1693329
title: Materials Data on HfThTc2 by Materials Project

description: ThHfTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 2.95 Å. Hf is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Hf–Tc bond lengths are 2.95 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Th and four equivalent Hf atoms.
DOI: 10.17188/1693330
title: Materials Data on H12PdC2(N3Cl2)2 by Materials Project

description: Pd(CCl2)2(NH2)6 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of twenty-four ammonia molecules and four Pd(CCl2)2 clusters. In each Pd(CCl2)2 cluster, Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.33 Å) and two longer (2.42 Å) Pd–Cl bond lengths. C4+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.59 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one C4+ atom.