cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721025
title: Materials Data on UGa2Cu3 by Materials Project

description: UCu3Ga2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Ga atoms. There are eight shorter (3.30 Å) and four longer (3.33 Å) U–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.05 Å) U–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent U, four equivalent Cu, and four equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing CuU4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Ga bond lengths are 2.51 Å. In the second Cu site, Cu is bonded to four equivalent U, four Cu, and four equivalent Ga atoms to form a mixture of distorted edge, corner, and face-sharing CuU4Ga4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. All Cu–Ga bond lengths are 2.53 Å. Ga is bonded in a 12-coordinate geometry to three equivalent U and six Cu atoms.
DOI: 10.17188/1721026
title: Materials Data on Nd2CuTe2O by Materials Project

description: Nd2CuTe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2CuTe2O ribbon oriented in the (0, 0, 1) direction. Nd+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one O2- atom. The Nd–Te bond length is 3.18 Å. The Nd–O bond length is 2.10 Å. Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.43 Å. Te2- is bonded in a linear geometry to one Nd+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent Nd+2.50+ atoms.
DOI: 10.17188/1721027
title: Materials Data on La9Mn10O30 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: 10.17188/1721028
title: Materials Data on Cu4As 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: 10.17188/1721029
title: Materials Data on TaTiFeO6 by Materials Project

description: FeTiTaO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Fe3+ atom.
DOI: 10.17188/1721030
title: Materials Data on H6C(NO)4 by Materials Project

description: NH3NH2CH(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, and four dinitromethane molecules.
DOI: 10.17188/1721031
title: Materials Data on CaCoSi2O7 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: 10.17188/1721032
title: Materials Data on Dy3BeCrS7 by Materials Project

description: BeDy3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded to four S2- atoms to form BeS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. All Be–S bond lengths are 2.11 Å. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent BeS4 tetrahedra, an edgeedge with one CrS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one BeS4 tetrahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Dy–S bond distances ranging from 2.67–2.96 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent CrS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.39 Å) and three longer (2.46 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Cr3+ atoms to form a mixture of distorted face, edge, and corner-sharing SDy3Cr2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Dy3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Dy3+ atoms.
DOI: 10.17188/1721033
title: Materials Data on Ba2ZnO6 by Materials Project

description: Ba2ZnO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.01 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ba and one Zn atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ba and one Zn atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Zn atom.
DOI: 10.17188/1721034
title: Materials Data on LiVF4 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: 10.17188/1721035
title: Materials Data on YMnFeO5 by Materials Project

description: YMnFeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO5 square pyramids and edges with two equivalent MnO6 octahedra. There is four shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with four equivalent MnO6 octahedra and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Fe–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 4-coordinate geometry to two equivalent Y3+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Mn4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1721036
title: Materials Data on Ni(N3O2)2 by Materials Project

description: NiO4N2(N2)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four nitrogen molecules and two NiO4N2 clusters. In each NiO4N2 cluster, Ni2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 2.02 Å. N1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.29 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.
DOI: 10.17188/1721037
title: Materials Data on Li4TiCrO6 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: 10.17188/1721038
title: Materials Data on U2AsSe by Materials Project

description: U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the second U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the third U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fourth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fifth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the sixth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721039
title: Materials Data on Ni(BiO3)2 by Materials Project

description: Ni(BiO3)2 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent BiO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent BiO6 octahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are two shorter (2.14 Å) and four longer (2.16 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni4+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni4+ and two equivalent Bi4+ atoms.
DOI: 10.17188/1721040
title: Materials Data on Nb6BiS8 by Materials Project

description: Nb6BiS8 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Nb+2.17+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. Bi3+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Bi–S bond lengths are 3.19 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Nb+2.17+ and one Bi3+ atom. In the second S2- site, S2- is bonded to six equivalent Nb+2.17+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.
DOI: 10.17188/1721041
title: Materials Data on Li10Mn3Cr5O16 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: 10.17188/1721042
title: Materials Data on Co(PO5)2 by Materials Project

description: Co(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(PO5)2 sheet oriented in the (-1, 0, 2) direction. Co is bonded to six O atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.64–2.06 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Co and one P atom.
DOI: 10.17188/1721043
title: Materials Data on SrCr7N10 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: 10.17188/1721046
title: Materials Data on MnSiO3 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: 10.17188/1721047
title: Materials Data on YGa4Ni by Materials Project

description: YNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Y–Ni bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.90–3.36 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.34–2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Y and six Ga atoms. There are two shorter (2.84 Å) and four longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Y, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, three equivalent Ni, and six Ga atoms. There are one shorter (2.61 Å) and two longer (2.93 Å) Ga–Ga bond lengths.
DOI: 10.17188/1721048
title: Materials Data on Sr4Ca2TlCu4PbO14 by Materials Project

description: Sr4Ca2Cu4TlPbO14 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 2.64–2.74 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.48 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and one longer (2.22 Å) Cu–O bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.32 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.69 Å) Tl–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.69 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Cu+2.25+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr4CuPb octahedra, edges with four equivalent OSr2Tl2Pb2 octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+2.25+, and one Tl3+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tl3+, and two equivalent Pb4+ atoms to form OSr2Tl2Pb2 octahedra that share corners with twelve OSr2Ca2Cu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.
DOI: 10.17188/1721049
title: Materials Data on Hg5Br11N by Materials Project

description: (Hg5Br11)2N2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two ammonia molecules and two Hg5Br11 ribbons oriented in the (1, 0, 1) direction. In each Hg5Br11 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three Br1- atoms. There are two shorter (2.47 Å) and one longer (3.39 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Br1- atoms. There are two shorter (2.48 Å) and four longer (3.51 Å) Hg–Br bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Hg2+ atoms.
DOI: 10.17188/1721050
title: Materials Data on PrGa2Ni3 by Materials Project

description: PrNi3Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.17 Å) Pr–Ni bond lengths. There are three shorter (3.27 Å) and six longer (3.31 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni atoms. There are six shorter (2.85 Å) and six longer (3.33 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Pr, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.98 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.49 Å. In the second Ni site, Ni is bonded to four Pr, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiPr4Ga4Ni4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Pr, six Ni, and two equivalent Ga atoms.