cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742286
title: Materials Data on Rb2CrCl5O by Materials Project

description: Rb2CrOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.42–3.68 Å. Cr5+ is bonded in a distorted octahedral geometry to one O2- and five Cl1- atoms. The Cr–O bond length is 1.60 Å. There are a spread of Cr–Cl bond distances ranging from 2.34–2.50 Å. O2- is bonded in a single-bond geometry to one Cr5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cr5+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Cr5+ atom to form distorted corner-sharing ClRb4Cr square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cr5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Cr5+ atom.
DOI: 10.17188/1742287
title: Materials Data on CrSbF10 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: 10.17188/1742288
title: Materials Data on Co5(Bi2O5)4 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: 10.17188/1742289
title: Materials Data on InGa2Sn by Materials Project

description: InGa2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two InGa2Sn ribbons oriented in the (1, 0, 0) direction. In is bonded in a linear geometry to two equivalent Ga atoms. Both In–Ga bond lengths are 2.78 Å. Ga is bonded in a linear geometry to one In and one Sn atom. The Ga–Sn bond length is 2.53 Å. Sn is bonded in a linear geometry to two equivalent Ga atoms.
DOI: 10.17188/1742290
title: Materials Data on YAgSe2 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: 10.17188/1742291
title: Materials Data on Li3SbN2 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: 10.17188/1742293
title: Materials Data on K2LiPdF6 by Materials Project

description: K2LiPdF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve F atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent PdF6 octahedra. There are four shorter (2.90 Å) and eight longer (2.95 Å) K–F bond lengths. Li is bonded to six F atoms to form LiF6 octahedra that share corners with six equivalent PdF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.10 Å) Li–F bond lengths. Pd is bonded to six F atoms to form PdF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.21 Å) Pd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent K, one Li, and one Pd atom. In the second F site, F is bonded to four equivalent K, one Li, and one Pd atom to form a mixture of distorted edge and corner-sharing FK4LiPd octahedra. The corner-sharing octahedra tilt angles range from 0–4°.
DOI: 10.17188/1742294
title: Materials Data on LiAl2Cu by Materials Project

description: Al2CuLi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Cu and eight equivalent Al atoms. All Li–Cu bond lengths are 3.01 Å. All Li–Al bond lengths are 2.60 Å. Cu is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Al atoms. All Cu–Al bond lengths are 2.60 Å. Al is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cu atoms.
DOI: 10.17188/1742295
title: Materials Data on AgClO2 by Materials Project

description: AgO2Cl crystallizes in the orthorhombic Cmme space group. The structure is one-dimensional and consists of four AgO2Cl ribbons oriented in the (1, 0, 0) direction. Ag is bonded in a distorted linear geometry to two equivalent O atoms. Both Ag–O bond lengths are 2.12 Å. O is bonded in a bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1742296
title: Materials Data on NaV5O8 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: 10.17188/1742297
title: Materials Data on Li(NiO2)5 by Materials Project

description: Li(NiO2)5 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are three inequivalent Ni+3.80+ sites. In the first Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.86–1.89 Å. In the second Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six NiO6 octahedra. There is four shorter (1.87 Å) and two longer (1.88 Å) Ni–O bond length. In the third Ni+3.80+ site, Ni+3.80+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Ni–O bond distances ranging from 1.87–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ni+3.80+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni+3.80+ atoms.
DOI: 10.17188/1742298
title: Materials Data on USbPd2 by Materials Project

description: UPd2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All U–Pd bond lengths are 2.97 Å. All U–Sb bond lengths are 3.43 Å. Pd is bonded in a body-centered cubic geometry to four equivalent U and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.97 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent U and eight equivalent Pd atoms.
DOI: 10.17188/1742299
title: Materials Data on Ta2CdO6 by Materials Project

description: CdTa2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.37 Å. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1742300
title: Materials Data on Hf4AgPd by Materials Project

description: Hf2PdAgHf2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one AgHf2 sheet oriented in the (0, 0, 1) direction and one Hf2Pd sheet oriented in the (0, 0, 1) direction. In the AgHf2 sheet, Hf is bonded in a 12-coordinate geometry to four equivalent Ag atoms. All Hf–Ag bond lengths are 3.02 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. In the Hf2Pd sheet, Hf is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Hf–Pd bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1742301
title: Materials Data on Li3B5(HO5)2 by Materials Project

description: Li3B5O8(OH)2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.51 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.50 Å) B–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two B3+ atoms to form distorted edge-sharing OLi2B2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two B3+ atoms.
DOI: 10.17188/1742302
title: Materials Data on YO3 by Materials Project

description: YO3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Y atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms.
DOI: 10.17188/1742303
title: Materials Data on Sb3N5 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: 10.17188/1742304
title: Materials Data on YU(CrSi)4 by Materials Project

description: UY(CrSi)4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Y–Si bond lengths are 3.01 Å. Cr+2.50+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing CrSi4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.41 Å) Cr–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Y3+, four equivalent Cr+2.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1742305
title: Materials Data on P by Materials Project

description: P is Cubic alpha N2-like structured and crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four p2 molecules. P is bonded in a single-bond geometry to one P atom. The P–P bond length is 1.90 Å.
DOI: 10.17188/1742306
title: Materials Data on SmMgS3 by Materials Project

description: MgSmS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent SmS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent SmS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.87 Å. Sm3+ is bonded to six S+1.67- atoms to form distorted SmS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one SmS6 pentagonal pyramid, and a faceface with one SmS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Sm–S bond distances ranging from 2.73–2.98 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Sm3+ atoms. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Sm3+ atoms to form edge-sharing SSm2Mg2 trigonal pyramids.
DOI: 10.17188/1742307
title: Materials Data on RbInH3 by Materials Project

description: RbInH3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent H1- atoms to form RbH12 cuboctahedra that share corners with twelve equivalent RbH12 cuboctahedra, faces with six equivalent RbH12 cuboctahedra, and faces with eight InH6 octahedra. All Rb–H bond lengths are 3.14 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent H1- atoms to form InH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 1.99 Å. In the second In2+ site, In2+ is bonded to six equivalent H1- atoms to form InH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent RbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 2.43 Å. H1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and two In2+ atoms.
DOI: 10.17188/1742308
title: Materials Data on LiCoSiO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742309
title: Materials Data on BaO2 by Materials Project

description: BaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.93 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ba and one O atom to form a mixture of distorted corner and edge-sharing OBa4O square pyramids. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded to four Ba and one O atom to form a mixture of distorted corner and edge-sharing OBa4O square pyramids. In the fourth O site, O is bonded to four Ba and one O atom to form a mixture of distorted corner and edge-sharing OBa4O trigonal bipyramids.
DOI: 10.17188/1742310
title: Materials Data on TmSb(PbO3)2 by Materials Project

description: TmSb(PbO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Tm–O bond lengths are 2.22 Å. Pb2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.98 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent TmO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sb–O bond lengths are 2.01 Å. O2- is bonded in a 2-coordinate geometry to one Tm3+, three equivalent Pb2+, and one Sb5+ atom.
DOI: 10.17188/1742312
title: Materials Data on RbSnF3 by Materials Project

description: RbSnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.91–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.01 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.80–3.40 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.52 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.55 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.11–2.29 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.29 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Rb1+ and two Sn2+ atoms. In the third F1- site, F1- is bonded in a distorted tetrahedral geometry to two Rb1+ and two Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Rb1+ and two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn2+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sn2+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sn2+ atom.
DOI: 10.17188/1742313
title: Materials Data on CsH3AuN by Materials Project

description: CsAuNH3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to six equivalent Au1-, one N3-, and two H1+ atoms. There are a spread of Cs–Au bond distances ranging from 3.67–3.90 Å. The Cs–N bond length is 3.31 Å. There are one shorter (3.25 Å) and one longer (3.45 Å) Cs–H bond lengths. Au1- is bonded in a 8-coordinate geometry to six equivalent Cs1+ and two equivalent Au1- atoms. There are one shorter (3.12 Å) and one longer (3.24 Å) Au–Au bond lengths. N3- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one N3- atom.
DOI: 10.17188/1742314
title: Materials Data on Mn2In2CuPd3 by Materials Project

description: Mn2Pd3CuIn2 is Tungsten-derived structured and crystallizes in the trigonal R3m 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 five Pd and three equivalent Cu atoms. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. All Mn–Cu bond lengths are 2.75 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to seven Pd and one Cu atom. There are a spread of Mn–Pd bond distances ranging from 2.75–2.79 Å. The Mn–Cu bond length is 2.76 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.75 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.76 Å) and one longer (2.79 Å) Pd–In bond lengths. Cu is bonded in a distorted body-centered cubic geometry to four Mn and four In atoms. There are three shorter (2.75 Å) and one longer (2.76 Å) Cu–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to five Pd and three equivalent Cu atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to seven Pd and one Cu atom.