cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722443
title: Materials Data on Cs4FeSbCl12 by Materials Project

description: Cs4FeSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent FeCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.68–3.78 Å. Fe3+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.55 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Sb5+ atom to form distorted corner-sharing ClCs4Sb square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Fe3+ atom.
DOI: 10.17188/1722445
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.72 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.75–2.85 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.13 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.91 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.51 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1722446
title: Materials Data on LaPO4 by Materials Project

description: LaPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.83 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.
DOI: 10.17188/1722447
title: Materials Data on CrAu4 by Materials Project

description: Au4Cr crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Cr2+ is bonded to twelve equivalent Au+0.50- atoms to form a mixture of edge and face-sharing CrAu12 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.92 Å) Cr–Au bond lengths. Au+0.50- is bonded to three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing AuCr3 cuboctahedra.
DOI: 10.17188/1722448
title: Materials Data on Sr2GdCu2HgO7 by Materials Project

description: Sr2GdCu2HgO7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.92 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Cu+2.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one HgO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.20 Å) Cu–O bond lengths. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with four equivalent HgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent HgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.71 Å) Hg–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.50+, and one Hg2+ atom to form OSr4CuHg octahedra that share corners with five equivalent OSr4CuHg octahedra and edges with eight OSr2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu+2.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Hg2+ atoms to form a mixture of edge and corner-sharing OSr2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722449
title: Materials Data on Na2ZrSi3O11 by Materials Project

description: Na2ZrSi3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the second O site, O is bonded in a linear geometry to two equivalent Na atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom.
DOI: 10.17188/1722450
title: Materials Data on LiMn2(PO3)5 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: 10.17188/1722451
title: Materials Data on Ta2RhW by Materials Project

description: Ta2WRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2WRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one W and one Rh atom. The Ta–W bond length is 2.31 Å. The Ta–Rh bond length is 2.32 Å. W is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1722452
title: Materials Data on CeUFe4 by Materials Project

description: UCeFe4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All U–Ce bond lengths are 3.03 Å. All U–Fe bond lengths are 2.90 Å. Ce is bonded in a 12-coordinate geometry to four equivalent U and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 2.90 Å. Fe is bonded to three equivalent U, three equivalent Ce, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeCe3U3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å.
DOI: 10.17188/1722453
title: Materials Data on K2FeF5 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: 10.17188/1722454
title: Materials Data on HfGeRu by Materials Project

description: HfRuGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five Ge atoms. There are two shorter (2.95 Å) and four longer (3.09 Å) Hf–Ru bond lengths. There are four shorter (2.77 Å) and one longer (2.81 Å) Hf–Ge bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Hf and four Ge atoms. There are two shorter (2.51 Å) and two longer (2.59 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.
DOI: 10.17188/1722455
title: Materials Data on CuSO5 by Materials Project

description: CuSO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CuSO5 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.43 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (1.89 Å) Cu–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Cu atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1722456
title: Materials Data on ZnCr4NiO8 by Materials Project

description: Cr4NiZnO8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Cr–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–O bond lengths are 1.98 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr3+ and one Ni2+ atom to form distorted OCr3Ni trigonal pyramids that share corners with twelve OZnCr3 trigonal pyramids and edges with three equivalent OCr3Ni trigonal pyramids.
DOI: 10.17188/1722457
title: Materials Data on GdDyC4 by Materials Project

description: DyGdC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.47 Å) and eight longer (2.70 Å) Dy–C bond lengths. Gd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.47 Å) and eight longer (2.70 Å) Gd–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Dy3+, three equivalent Gd3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Dy3+, two equivalent Gd3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1722458
title: Materials Data on HfMgZn2 by Materials Project

description: MgHfZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgHfZn2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.81 Å. Hf is bonded in a linear geometry to two equivalent Zn atoms. Both Hf–Zn bond lengths are 2.77 Å. Zn is bonded in a linear geometry to one Mg and one Hf atom.
DOI: 10.17188/1722459
title: Materials Data on Sr2AsH4F13 by Materials Project

description: Sr2AsH4F13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.74 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.77 Å) and two longer (1.78 Å) As–F bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.16 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.41 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sr2+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent Sr2+ and two equivalent H1+ atoms.
DOI: 10.17188/1722460
title: Materials Data on Ca2(Ni7B2)3 by Materials Project

description: Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to sixteen Ni atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent CaNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.55 Å) and twelve longer (2.95 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.11 Å. In the second Ni site, Ni is bonded to one Ca and three equivalent B atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CaNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1722461
title: Materials Data on Mg3Sn by Materials Project

description: Mg3Sn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.12 Å. In the second Mg site, Mg is bonded to four equivalent Mg and four equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg4Sn4 tetrahedra. All Mg–Sn bond lengths are 3.12 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1722462
title: Materials Data on Sr3(RuN2)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: 10.17188/1722463
title: Materials Data on Dy4B4O11F2 by Materials Project

description: Dy4B4O11F2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.34–2.77 Å. The Dy–F bond length is 2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent F1- atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.44 Å. There are a spread of Dy–F bond distances ranging from 2.47–2.83 Å. There are two inequivalent B3+ sites. In the first 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 1.43–1.58 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one B3+ atom. F1- is bonded in a 3-coordinate geometry to four Dy3+ atoms.
DOI: 10.17188/1722464
title: Materials Data on Tb(BC)2 by Materials Project

description: TbB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.72 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.64 Å. Both B–C bond lengths are 1.61 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Tb4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.
DOI: 10.17188/1722465
title: Materials Data on DyErCu2 by Materials Project

description: ErDyCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Er–Cu bond lengths are 2.96 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Dy–Cu bond lengths are 2.96 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1722466
title: Materials Data on Ni2As3Pd4 by Materials Project

description: Pd4Ni2As3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ni, and four As atoms. There are four shorter (2.90 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Ni bond lengths are 2.93 Å. There are two shorter (2.52 Å) and two longer (2.61 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to two equivalent Pd, four equivalent Ni, and five As atoms. There are two shorter (2.84 Å) and two longer (3.00 Å) Pd–Ni bond lengths. There are a spread of Pd–As bond distances ranging from 2.61–2.82 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pd, four equivalent Ni, and five As atoms. All Pd–Ni bond lengths are 2.91 Å. There are one shorter (2.52 Å) and four longer (2.69 Å) Pd–As bond lengths. Ni is bonded in a 4-coordinate geometry to seven Pd and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.43 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to five Pd and four equivalent Ni atoms. In the second As site, As is bonded in a 2-coordinate geometry to seven Pd and two equivalent Ni atoms.