cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691020
title: Materials Data on Ca(InP)2 by Materials Project

description: CaIn2P2 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two CaIn2P2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to six equivalent P3- atoms to form edge-sharing CaP6 octahedra. All Ca–P bond lengths are 2.97 Å. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All In–P bond lengths are 2.63 Å. P3- is bonded to three equivalent Ca2+ and three equivalent In2+ atoms to form a mixture of edge and corner-sharing PCa3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1691021
title: Materials Data on Na3TaN2 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: 10.17188/1691022
title: Materials Data on Mg2CrSbO6 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: 10.17188/1691023
title: Materials Data on Ba4Ca8Cu11CO20 by Materials Project

description: (Ba2Ca4(CuO2)5)2CuC crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two copper molecules; two methane molecules; and two Ba2Ca4(CuO2)5 sheets oriented in the (0, 0, 1) direction. In each Ba2Ca4(CuO2)5 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.58 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.54 Å) Ca–O bond lengths. There are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two Cu+1.09+ atoms to form OCa4Cu2 octahedra that share corners with fourteen OBa2Ca2Cu2 octahedra, edges with four OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two Cu+1.09+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+1.09+ atoms to form a mixture of edge, face, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1691024
title: Materials Data on GdZnSi by Materials Project

description: GdZnSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Zn and six equivalent Si atoms to form a mixture of edge and face-sharing GdZn6Si6 cuboctahedra. All Gd–Zn bond lengths are 3.15 Å. All Gd–Si bond lengths are 3.15 Å. Zn is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Si atoms. All Zn–Si bond lengths are 2.39 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Gd and three equivalent Zn atoms.
DOI: 10.17188/1691025
title: Materials Data on MgIO12 by Materials Project

description: MgO5O2O5I crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two oxygen molecules; two O5I clusters; and two MgO5 ribbons oriented in the (1, 0, 0) direction. In each O5I cluster, there are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the fifth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. I is bonded in a trigonal bipyramidal geometry to five O atoms. In each MgO5 ribbon, Mg is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.15 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a single-bond geometry to one Mg atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1691026
title: Materials Data on LiPrSn by Materials Project

description: LiPrSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Pr and three Sn atoms. There are a spread of Li–Pr bond distances ranging from 3.23–3.54 Å. There are one shorter (2.78 Å) and two longer (2.81 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (3.25 Å) and three longer (3.65 Å) Li–Pr bond lengths. There are three shorter (2.82 Å) and one longer (3.03 Å) Li–Sn bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.33–3.46 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.29 Å) and three longer (3.50 Å) Pr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Li and six Pr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Pr atoms.
DOI: 10.17188/1691027
title: Materials Data on Ti5(CuS5)2 by Materials Project

description: Ti5(CuS5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cu–S bond distances ranging from 2.43–2.53 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.60+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom.
DOI: 10.17188/1691028
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms. Both Mg–Mg bond lengths are 3.14 Å. All Mg–Sn bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Sn atoms to form a mixture of edge and face-sharing MgMg6Sn6 cuboctahedra. All Mg–Sn bond lengths are 3.35 Å. Sn is bonded in a 12-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1691029
title: Materials Data on HS2N(ClO2)2 by Materials Project

description: NH(SO2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SO2Cl clusters. In each SO2Cl cluster, S2+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one Cl1- atom. Both S–O bond lengths are 1.43 Å. The S–Cl bond length is 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. Cl1- is bonded in a single-bond geometry to one S2+ atom.
DOI: 10.17188/1691031
title: Materials Data on Sr3Y2N4 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: 10.17188/1691032
title: Materials Data on Zr2CuH2 by Materials Project

description: Zr2CuH2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to four equivalent Cu and four equivalent H atoms. All Zr–Cu bond lengths are 2.82 Å. All Zr–H bond lengths are 2.09 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. H is bonded to four equivalent Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra.
DOI: 10.17188/1691033
title: Materials Data on MgAuN 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: 10.17188/1691034
title: Materials Data on CoTeO4 by Materials Project

description: CoTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with four equivalent TeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two equivalent Te4+ atoms.
DOI: 10.17188/1691035
title: Materials Data on Fe3Pb5F19 by Materials Project

description: Pb5Fe3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.94 Å) and one longer (2.01 Å) Fe–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.38–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1691036
title: Materials Data on Li4Mn5NbO12 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: 10.17188/1691037
title: Materials Data on Nd2(CoNi)5 by Materials Project

description: Nd2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. There are four shorter (2.86 Å) and two longer (2.87 Å) Nd–Co bond lengths. All Nd–Ni bond lengths are 3.18 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are six shorter (2.86 Å) and four longer (3.18 Å) Nd–Co bond lengths. All Nd–Ni bond lengths are 3.17 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.44 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Nd, four equivalent Co, and four equivalent Ni atoms to form CoNd4Co4Ni4 cuboctahedra that share corners with four equivalent CoNd4Co4Ni4 cuboctahedra, corners with twelve NiNd4Co5Ni3 cuboctahedra, edges with two equivalent CoNd4Co4Ni4 cuboctahedra, edges with eight equivalent NiNd4Co5Ni3 cuboctahedra, faces with two equivalent CoNd4Co4Ni4 cuboctahedra, and faces with eight equivalent NiNd4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.48 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Nd, four equivalent Co, and four equivalent Ni atoms to form NiNd4Co4Ni4 cuboctahedra that share corners with four equivalent CoNd4Co4Ni4 cuboctahedra, corners with twelve NiNd4Co5Ni3 cuboctahedra, edges with ten NiNd4Co5Ni3 cuboctahedra, and faces with ten NiNd4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four Nd, five Co, and three Ni atoms to form NiNd4Co5Ni3 cuboctahedra that share corners with two equivalent CoNd4Co4Ni4 cuboctahedra, corners with fourteen NiNd4Co4Ni4 cuboctahedra, edges with two equivalent CoNd4Co4Ni4 cuboctahedra, edges with eight NiNd4Co4Ni4 cuboctahedra, faces with two equivalent CoNd4Co4Ni4 cuboctahedra, and faces with eight NiNd4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å.
DOI: 10.17188/1691039
title: Materials Data on DyCuPb by Materials Project

description: DyCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of face and edge-sharing DyCu6Pb6 cuboctahedra. All Dy–Cu bond lengths are 3.24 Å. All Dy–Pb bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.66 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Cu atoms.
DOI: 10.17188/1691040
title: Materials Data on Li6(NiO2)11 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: 10.17188/1691041
title: Materials Data on P2PdPbO7 by Materials Project

description: PdPbP2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.06 Å) Pd–O bond lengths. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.53–2.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent PbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–59°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pd2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1691042
title: Materials Data on Ca5As3HO13 by Materials Project

description: Ca5(AsO4)3OH crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.40 Å) and three longer (2.49 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.93 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Ca2+ and one H1+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one As5+ atom to form distorted edge-sharing OCa3As tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one As5+ atom.
DOI: 10.17188/1691043
title: Materials Data on ZrSiPd by Materials Project

description: ZrPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded to five equivalent Si4- atoms to form distorted ZrSi5 trigonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with six equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.78–2.85 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent ZrSi5 trigonal bipyramids, edges with two equivalent PdSi4 tetrahedra, and edges with six equivalent ZrSi5 trigonal bipyramids. There are a spread of Pd–Si bond distances ranging from 2.49–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Pd2+ atoms.