cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267585
title: Materials Data on BaBiClO2 by Materials Project

description: BaBiO2Cl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.69 Å. There are two shorter (3.36 Å) and two longer (3.51 Å) Ba–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form OBa2Bi2 tetrahedra that share corners with four equivalent OBa2Bi2 tetrahedra, corners with eight equivalent ClBa4 tetrahedra, and edges with four equivalent OBa2Bi2 tetrahedra. Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with four equivalent ClBa4 tetrahedra, corners with sixteen equivalent OBa2Bi2 tetrahedra, and edges with four equivalent ClBa4 tetrahedra.
DOI: 10.17188/1267586
title: Materials Data on TbBi2IO4 by Materials Project

description: TbBi2O4I is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.42 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.67 Å. O2- is bonded to two equivalent Tb3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OTb2Bi2 tetrahedra. I1- is bonded in a distorted body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267587
title: Materials Data on MnFe2Si by Materials Project

description: Fe2MnSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All Mn–Fe bond lengths are 2.42 Å. All Mn–Si bond lengths are 2.80 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Si atoms. All Fe–Si bond lengths are 2.42 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Fe atoms.
DOI: 10.17188/1267588
title: Materials Data on Ba2CuBrO2 by Materials Project

description: Ba2CuO2Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- and three equivalent Br1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Br bond lengths are 3.49 Å. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent BrBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with three equivalent BrBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. All O–Ba bond lengths are 2.60 Å. Br1- is bonded to six equivalent Ba2+ atoms to form distorted BrBa6 octahedra that share corners with six OBa3Cu tetrahedra, edges with six equivalent BrBa6 octahedra, and edges with six OBa3Cu tetrahedra.
DOI: 10.17188/1267589
title: Materials Data on Na4CO4 by Materials Project

description: Na4CO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.31 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.31 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted corner-sharing ONa7 pentagonal bipyramids.
DOI: 10.17188/1267590
title: Materials Data on Pr2Ti2S2O5 by Materials Project

description: Pr2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent O2- atoms. There are four shorter (2.89 Å) and one longer (3.07 Å) Pr–S bond lengths. All Pr–O bond lengths are 2.54 Å. Ti4+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 square pyramids. The Ti–S bond length is 2.95 Å. There is one shorter (1.81 Å) and four longer (1.99 Å) Ti–O bond length. S2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Ti4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1267599
title: Materials Data on Rb4CO4 (SG:81) 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: 10.17188/1267600
title: Materials Data on DyBi2BrO4 by Materials Project

description: DyBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.51 Å. O2- is bonded to two equivalent Dy3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ODy2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267601
title: Materials Data on CaBiClO2 by Materials Project

description: CaBiO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to four O2- and three equivalent Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are one shorter (2.84 Å) and two longer (3.15 Å) Ca–Cl bond lengths. Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCaBi3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCa3Bi tetrahedra. Cl1- is bonded in a 1-coordinate geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1267602
title: Materials Data on PrBi2ClO4 by Materials Project

description: PrBi2O4Cl is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.49 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Cl bond lengths are 3.44 Å. O2- is bonded to two equivalent Pr3+ and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OPr2Bi2 tetrahedra. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267603
title: Materials Data on Sm2IO2 by Materials Project

description: Sm2O2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. There are one shorter (2.23 Å) and two longer (2.28 Å) Sm–O bond lengths. There are one shorter (3.38 Å) and two longer (3.55 Å) Sm–I bond lengths. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 5-coordinate geometry to five O2- and two equivalent I1- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.42 Å. Both Sm–I bond lengths are 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing OSm4 tetrahedra. I1- is bonded in a 5-coordinate geometry to five Sm+2.50+ atoms.
DOI: 10.17188/1267604
title: Materials Data on Sr2TiO4 by Materials Project

description: Sr2TiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.78 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (2.01 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form distorted OSr5Ti octahedra that share corners with seventeen OSr4Ti2 octahedra, edges with eight equivalent OSr5Ti octahedra, and faces with four equivalent OSr4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1267605
title: Materials Data on NdBi2BrO4 by Materials Project

description: NdBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Nd–O bond lengths are 2.47 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Br bond lengths are 3.53 Å. O2- is bonded to two equivalent Nd3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing ONd2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267606
title: Materials Data on YBi2BrO4 by Materials Project

description: YBi2O4Br is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.40 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.51 Å. O2- is bonded to two equivalent Y3+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OY2Bi2 tetrahedra. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.
DOI: 10.17188/1267607
title: Materials Data on CsLaNb2O7 by Materials Project

description: CsLaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Cs–O bond lengths are 3.25 Å. La3+ is bonded to twelve O2- atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. There are eight shorter (2.71 Å) and four longer (2.79 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1267608
title: Materials Data on Nd4Se3O4 by Materials Project

description: Nd4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.18 Å. There are three shorter (2.37 Å) and one longer (2.40 Å) Nd–O bond lengths. In the second Nd2+ site, Nd2+ is bonded in a 6-coordinate geometry to two equivalent Se and four O2- atoms. Both Nd–Se bond lengths are 3.17 Å. There are two shorter (2.31 Å) and two longer (2.36 Å) Nd–O bond lengths. In the third Nd2+ site, Nd2+ is bonded in a 4-coordinate geometry to four equivalent Se and four O2- atoms. All Nd–Se bond lengths are 3.18 Å. There are two shorter (2.36 Å) and two longer (2.39 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to four Nd2+ and two Se atoms. There are one shorter (2.53 Å) and one longer (3.04 Å) Se–Se bond lengths. In the second Se site, Se is bonded in a 2-coordinate geometry to two equivalent Nd2+ and two equivalent Se atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the second O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded to four Nd2+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1267609
title: Materials Data on Ba2LaNbO6 by Materials Project

description: Ba2LaNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.12 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are four shorter (2.03 Å) and two longer (2.04 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Nb5+ atom.
DOI: 10.17188/1267610
title: Materials Data on CsCu3O2 by Materials Project

description: CsCu3O2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent O2- atoms to form edge-sharing CsO6 octahedra. All Cs–O bond lengths are 3.45 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Cs1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1267611
title: Materials Data on CsNdO2 by Materials Project

description: CsNdO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.13 Å. Nd3+ is bonded to six equivalent O2- atoms to form edge-sharing NdO6 octahedra. All Nd–O bond lengths are 2.44 Å. O2- is bonded to three equivalent Cs1+ and three equivalent Nd3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCs3Nd3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°.
DOI: 10.17188/1267612
title: Materials Data on CsCuO2 by Materials Project

description: CsCuO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.98 Å) and four longer (3.17 Å) Cs–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.84 Å) and two longer (1.85 Å) Cu–O bond length. O2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1267613
title: Materials Data on CsBe2BO3F2 by Materials Project

description: CsBe2BO3F2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent BeO3F tetrahedra and edges with six equivalent CsF6 octahedra. All Cs–F bond lengths are 3.03 Å. Be2+ is bonded to three equivalent O2- and one F1- atom to form BeO3F tetrahedra that share corners with three equivalent CsF6 octahedra and corners with three equivalent BeO3F tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Be–O bond lengths are 1.65 Å. The Be–F bond length is 1.56 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one B3+ atom. F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Be2+ atom.
DOI: 10.17188/1267614
title: Materials Data on La2O3 by Materials Project

description: La2O3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing LaO6 pentagonal pyramids. There are three shorter (2.46 Å) and three longer (2.47 Å) La–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent La3+ atoms.
DOI: 10.17188/1267615
title: Materials Data on Cs4Sb2O5 by Materials Project

description: Cs4Sb2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.93 Å) and two longer (3.00 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.55 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.50 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.03 Å) Sb–O bond length. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.94 Å) and one longer (2.04 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms.
DOI: 10.17188/1267616
title: Materials Data on TiO2 by Materials Project

description: TiO2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- atoms to form corner-sharing TiO4 tetrahedra. All Ti–O bond lengths are 1.83 Å. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms.
DOI: 10.17188/1267617
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–31°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–2.96 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and three equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Ag1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and three Ag1+ atoms.
DOI: 10.17188/1267618
title: Materials Data on YSnPd2 by Materials Project

description: YPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Y–Pd bond lengths are 2.95 Å. All Y–Sn bond lengths are 3.41 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.95 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Pd atoms.