cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725589
title: Materials Data on CsGd2Ag3Te5 by Materials Project

description: CsGd2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.87–3.99 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share a cornercorner with one GdTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent GdTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–Te bond distances ranging from 3.11–3.19 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.83 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsGd3Ag2 octahedra, corners with four equivalent GdTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent GdTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–62°. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.92 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Ag1+ atoms to form distorted TeCsGd3Ag2 octahedra that share a cornercorner with one TeCsGd3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1725591
title: Materials Data on NaIn(MoSe)6 by Materials Project

description: NaIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Se atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 3.01 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Na and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.
DOI: 10.17188/1725592
title: Materials Data on NdWNO3 by Materials Project

description: NdWO3N crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.57 Å) and one longer (2.63 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.42–2.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.50 Å) and one longer (2.66 Å) Nd–N bond lengths. There are a spread of Nd–O bond distances ranging from 2.37–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one N3- and three O2- atoms to form corner-sharing WNO3 tetrahedra. The W–N bond length is 1.84 Å. There are a spread of W–O bond distances ranging from 1.84–1.87 Å. In the second W6+ site, W6+ is bonded to two N3- and three O2- atoms to form distorted corner-sharing WN2O3 trigonal bipyramids. There are one shorter (1.79 Å) and one longer (2.28 Å) W–N bond lengths. There is two shorter (1.92 Å) and one longer (1.93 Å) W–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two Nd3+ and two W6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one W6+ atom.
DOI: 10.17188/1725593
title: Materials Data on AlV4(CuO4)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: 10.17188/1725594
title: Materials Data on Li2VCrO4 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: 10.17188/1725596
title: Materials Data on AgSnTe2 by Materials Project

description: AgSnTe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with six equivalent AgTe6 octahedra, edges with four equivalent AgTe6 octahedra, and edges with eight equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Ag–Te bond lengths. Sn3+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SnTe6 octahedra, edges with four equivalent SnTe6 octahedra, and edges with eight equivalent AgTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.04 Å) and four longer (3.07 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+ and four equivalent Sn3+ atoms to form a mixture of edge and corner-sharing TeAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Ag1+ and two equivalent Sn3+ atoms to form TeAg4Sn2 octahedra that share corners with six equivalent TeAg4Sn2 octahedra and edges with twelve TeAg2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725597
title: Materials Data on VBP2H5NO9 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: 10.17188/1725599
title: Materials Data on Ba2NdPaO6 by Materials Project

description: Ba2PaNdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent NdO6 octahedra. All Ba–O bond lengths are 3.20 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent NdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Nd3+ is bonded to six equivalent O2- atoms to form NdO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–O bond lengths are 2.34 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Nd3+ atom.
DOI: 10.17188/1725600
title: Materials Data on VP2O7 by Materials Project

description: VO(PO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.04 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO5 square pyramid, corners with two equivalent PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO5 square pyramid, corners with two equivalent PO4 tetrahedra, and a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO5 square pyramid and a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1725601
title: Materials Data on LiFeF4 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: 10.17188/1725602
title: Materials Data on LiF3 by Materials Project

description: LiF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two LiF3 sheets oriented in the (0, 0, 1) direction. Li is bonded in a hexagonal planar geometry to six equivalent F atoms. All Li–F bond lengths are 2.21 Å. F is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1725603
title: Materials Data on Nd2(SiIr)3 by Materials Project

description: Nd2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to four equivalent Nd, one Ir, and one Si atom to form a mixture of distorted corner and edge-sharing NdNd4SiIr octahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Nd bond lengths are 2.83 Å. The Nd–Ir bond length is 2.72 Å. The Nd–Si bond length is 3.08 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted linear geometry to one Nd and one Si atom. The Ir–Si bond length is 2.24 Å. In the second Ir site, Ir is bonded in a distorted linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted linear geometry to one Nd and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1725604
title: Materials Data on Nd2Al by Materials Project

description: AlNd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Nd–Al bond distances ranging from 3.17–3.49 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Nd–Al bond distances ranging from 3.22–3.69 Å. Al is bonded in a 10-coordinate geometry to ten Nd atoms.
DOI: 10.17188/1725605
title: Materials Data on Cu by Materials Project

description: Cu crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Cu sheet oriented in the (0, 0, 1) direction. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. There are nine shorter (2.54 Å) and three longer (2.55 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu atoms. All Cu–Cu bond lengths are 2.54 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form a mixture of corner, edge, and face-sharing CuCu12 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å.
DOI: 10.17188/1725606
title: Materials Data on Rb3W2N5 by Materials Project

description: Rb3W2N5 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.88–3.55 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 2.83–3.52 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Rb–N bond distances ranging from 3.10–3.45 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.83 Å) and two longer (2.90 Å) Rb–N bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.78–1.93 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Rb1+ and one W6+ atom to form distorted corner-sharing NRb3W trigonal pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent W6+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to four Rb1+ and two equivalent W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two W6+ atoms.
DOI: 10.17188/1725607
title: Materials Data on Li4Co3Cu3(WO8)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: 10.17188/1725608
title: Materials Data on NbFeP by Materials Project

description: FeNbP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are one shorter (2.59 Å) and four longer (2.61 Å) Nb–P bond lengths. Fe is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.38 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Fe atoms.
DOI: 10.17188/1725609
title: Materials Data on NbIn(TeO4)2 by Materials Project

description: NbIn(TeO4)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.18–2.68 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.52 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent In3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom.
DOI: 10.17188/1725610
title: Materials Data on K2YbF5 by Materials Project

description: K2YbF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.82 Å. Yb3+ is bonded to seven F1- atoms to form distorted edge-sharing YbF7 pentagonal bipyramids. There are a spread of Yb–F bond distances ranging from 2.25–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Yb3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Yb3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Yb3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Yb3+ atoms.
DOI: 10.17188/1725611
title: Materials Data on Zn(H3C)2 by Materials Project

description: Zn(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Zn–C bond lengths are 1.94 Å. C4- is bonded to one Zn2+ and three H1+ atoms to form corner-sharing CZnH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å.
DOI: 10.17188/1725612
title: Materials Data on Ba2CdHg by Materials Project

description: Ba2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Ba–Hg bond lengths are 3.68 Å. All Ba–Cd bond lengths are 3.68 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.
DOI: 10.17188/1725613
title: Materials Data on PrInCu5 by Materials Project

description: PrCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.87 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. Both Cu–In bond lengths are 2.84 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Pr, four Cu, and three equivalent In atoms. There are one shorter (2.69 Å) and two longer (3.06 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, five Cu, and one In atom. The Cu–In bond length is 2.86 Å. In is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.