cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699138
title: Materials Data on ErLuPd2 by Materials Project

description: LuErPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Lu–Pd bond lengths are 2.99 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Er–Pd bond lengths are 2.99 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.
DOI: 10.17188/1699139
title: Materials Data on VPd3 by Materials Project

description: Pd3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V is bonded to six equivalent Pd atoms to form distorted VPd6 cuboctahedra that share corners with six equivalent PdPd12 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, and edges with six equivalent PdPd12 cuboctahedra. All V–Pd bond lengths are 2.65 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form a mixture of distorted edge and corner-sharing PdV3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with eighteen PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with eighteen PdV3Pd3 cuboctahedra, and faces with six equivalent PdPd12 cuboctahedra. All Pd–Pd bond lengths are 2.77 Å. In the third Pd site, Pd is bonded to three equivalent V and three equivalent Pd atoms to form distorted PdV3Pd3 cuboctahedra that share corners with fourteen PdV3Pd3 cuboctahedra, edges with twenty PdV3Pd3 cuboctahedra, and faces with two equivalent PdPd16 cuboctahedra. All Pd–V bond lengths are 2.65 Å. All Pd–Pd bond lengths are 2.86 Å. In the fourth Pd site, Pd is bonded to sixteen Pd atoms to form PdPd16 cuboctahedra that share corners with six equivalent VPd6 cuboctahedra, corners with twenty-two PdV3Pd3 cuboctahedra, edges with six equivalent VPd6 cuboctahedra, edges with twenty-six PdV3Pd3 cuboctahedra, and faces with twenty PdV3Pd3 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–5.55 Å.
DOI: 10.17188/1699140
title: Materials Data on EuAlGe2O7 by Materials Project

description: EuAlGe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.82 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with three equivalent AlO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and two Ge4+ atoms.
DOI: 10.17188/1699141
title: Materials Data on Rb2U2O7 by Materials Project

description: Rb2U2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Rb–O bond distances ranging from 2.81–2.89 Å. In the second Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with two equivalent UO6 octahedra and edges with six RbO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Rb–O bond distances ranging from 2.91–2.94 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.56 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with six RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of U–O bond distances ranging from 1.91–2.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms.
DOI: 10.17188/1699142
title: Materials Data on Cs4CdNi3F12 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: 10.17188/1699143
title: Materials Data on Na2FeCl4 by Materials Project

description: Na2FeCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.81–3.37 Å. Fe2+ is bonded to six Cl1- atoms to form edge-sharing FeCl6 octahedra. There are two shorter (2.44 Å) and four longer (2.56 Å) Fe–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Na1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing ClNa3Fe2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ClNa4Fe trigonal bipyramids.
DOI: 10.17188/1699144
title: Materials Data on TiVH4 by Materials Project

description: TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is six shorter (1.89 Å) and two longer (1.92 Å) Ti–H bond length. V2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is two shorter (1.82 Å) and six longer (1.86 Å) V–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Ti2+ and one V2+ atom to form a mixture of edge and corner-sharing HTi3V tetrahedra. In the second H1- site, H1- is bonded to one Ti2+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing HTiV3 tetrahedra.
DOI: 10.17188/1699145
title: Materials Data on TiInPt2 by Materials Project

description: TiPt2In crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Ti–Pt bond lengths are 2.70 Å. Pt2- is bonded in a distorted body-centered cubic geometry to four equivalent Ti3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.97 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1699146
title: Materials Data on ZrNi(OF)6 by Materials Project

description: ZrF6NiO6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three NiO6 clusters and three ZrF6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one Ni atom. In each ZrF6 cluster, Zr is bonded in an octahedral geometry to six equivalent F atoms. All Zr–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Zr atom.
DOI: 10.17188/1699147
title: Materials Data on Tb3Fe5O12 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: 10.17188/1699148
title: Materials Data on BaMn6O12 by Materials Project

description: BaMn6O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.23 Å. There are four inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.67+ atoms.
DOI: 10.17188/1699149
title: Materials Data on CeMgSe3 by Materials Project

description: MgCeSe3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se2- atoms to form distorted edge-sharing MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.68–2.88 Å. Ce4+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.77–3.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Mg2+ and two equivalent Ce4+ atoms to form edge-sharing SeCe2Mg2 trigonal pyramids.
DOI: 10.17188/1699150
title: Materials Data on LiFe(Si2O5)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: 10.17188/1699151
title: Materials Data on Li4Fe3Sn3(SbO8)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: 10.17188/1699152
title: Materials Data on RbDy(WO4)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: 10.17188/1699153
title: Materials Data on Li3FeO3 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: 10.17188/1699154
title: Materials Data on Cs2YAgI6 by Materials Project

description: Cs2YAgI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent AgI6 octahedra. All Cs–I bond lengths are 4.31 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent AgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.04 Å. Ag1+ is bonded to six equivalent I1- atoms to form AgI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–I bond lengths are 3.06 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Y3+, and one Ag1+ atom.
DOI: 10.17188/1699155
title: Materials Data on Ag2HgAu by Materials Project

description: AuAg2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two AuAg2Hg ribbons oriented in the (1, 0, 0) direction. Au is bonded in a linear geometry to two equivalent Ag atoms. Both Au–Ag bond lengths are 2.64 Å. Ag is bonded in a linear geometry to one Au and one Hg atom. The Ag–Hg bond length is 2.71 Å. Hg is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1699156
title: Materials Data on Ca2Mn2O5 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: 10.17188/1699157
title: Materials Data on Mg2AgHg by Materials Project

description: Mg2AgHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AgHg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ag and one Hg atom. The Mg–Ag bond length is 2.68 Å. The Mg–Hg bond length is 2.89 Å. Ag is bonded in a linear geometry to two equivalent Mg atoms. Hg is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1699159
title: Materials Data on Mo2(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: 10.17188/1699162
title: Materials Data on RbVSeO5 by Materials Project

description: RbVSeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.60 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.07 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.02 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Rb1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one V5+, and one Se4+ atom.
DOI: 10.17188/1699163
title: Materials Data on Na4Cu4H18C8O23 by Materials Project

description: Na4Cu4C8H18O23 crystallizes in the tetragonal P4_2/n space group. The structure is two-dimensional and consists of two Na4Cu4C8H18O23 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CuO5 square pyramids. There are two shorter (2.41 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Cu1+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent CuO5 square pyramids, edges with two NaO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu1+, and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+ and one H1+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Cu1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu1+, and one C+2.50+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cu1+, and one C+2.50+ atom.
DOI: 10.17188/1699164
title: Materials Data on Sr2Al5Pd4 by Materials Project

description: Sr2Pd4Al5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to six Pd and eight Al atoms. There are a spread of Sr–Pd bond distances ranging from 3.14–3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.45–3.65 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Pd atoms. There are a spread of Sr–Pd bond distances ranging from 3.01–3.43 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.48–2.69 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.71 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to four Sr, two equivalent Pd, and four Al atoms. Both Pd–Pd bond lengths are 2.82 Å. There are a spread of Pd–Al bond distances ranging from 2.47–2.88 Å. In the fourth Pd site, Pd is bonded in a 7-coordinate geometry to three equivalent Sr and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.66 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Sr and five Pd atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sr and four Pd atoms. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sr and five Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Sr and four Pd atoms.