cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712026
title: Materials Data on Ca2ZnCd by Materials Project

description: Ca2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2CdZn ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Cd and one Zn atom. The Ca–Cd bond length is 3.44 Å. The Ca–Zn bond length is 3.35 Å. Cd is bonded in a linear geometry to two equivalent Ca atoms. Zn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.6084/m9.figshare.13682818.v1
title: TF_gene_homer.csv

description: data
DOI: 10.17188/1712027
title: Materials Data on LiVSiO4 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: 10.17188/1712028
title: Materials Data on KH(CO2)2 by Materials Project

description: KHC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.97 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one C3+, and one H1+ atom.
DOI: 10.17188/1712029
title: Materials Data on Zn2Sb2O5 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: 10.6084/m9.figshare.13682830
title: Matrix training w + w/out IF

description: GraphPad data file for matrix training with and without instructive feedback study.
DOI: 10.17188/1712030
title: Materials Data on Y3Bi(Ru2O7)2 by Materials Project

description: Y3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.49 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.
DOI: 10.17188/1712031
title: Materials Data on NdCuAg by Materials Project

description: NdAgCu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to six equivalent Ag and five equivalent Cu atoms. There are a spread of Nd–Ag bond distances ranging from 3.18–3.29 Å. There are a spread of Nd–Cu bond distances ranging from 3.07–3.20 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Nd, one Ag, and three equivalent Cu atoms. The Ag–Ag bond length is 2.88 Å. There are two shorter (2.66 Å) and one longer (2.90 Å) Ag–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to five equivalent Nd, three equivalent Ag, and one Cu atom. The Cu–Cu bond length is 2.48 Å.
DOI: 10.17188/1712032
title: Materials Data on Li2VOF4 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: 10.17188/1712033
title: Materials Data on Li2CrCo(PO4)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: 10.17188/1712034
title: Materials Data on Cs2NaLuCl6 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: 10.17188/1712035
title: Materials Data on K2MnO4 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: 10.17188/1712036
title: Materials Data on Eu2ZnGa by Materials Project

description: Eu2ZnGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Ga atoms. All Eu–Zn bond lengths are 3.26 Å. All Eu–Ga bond lengths are 3.26 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1712037
title: Materials Data on Co4Ge by Materials Project

description: Co4Ge is Molybdenum Carbide MAX Phase-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to five Co and one Ge atom to form CoCo5Ge octahedra that share corners with six CoCo5Ge octahedra, edges with four equivalent GeCo2Ge4 octahedra, and edges with eight CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.27 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Ge bond length is 2.47 Å. In the second Co site, Co is bonded to six Co atoms to form CoCo6 octahedra that share a cornercorner with one GeCo2Ge4 octahedra, corners with five CoCo5Ge octahedra, and edges with twelve CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.31 Å) and four longer (2.43 Å) Co–Co bond lengths. Ge is bonded to two equivalent Co and four equivalent Ge atoms to form GeCo2Ge4 octahedra that share corners with two equivalent CoCo6 octahedra, corners with four equivalent GeCo2Ge4 octahedra, edges with four equivalent GeCo2Ge4 octahedra, and edges with eight equivalent CoCo5Ge octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Ge bond lengths are 2.43 Å.
DOI: 10.17188/1712038
title: Materials Data on MnAsPd by Materials Project

description: MnPdAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Pd and five As atoms. There are two shorter (2.89 Å) and four longer (3.04 Å) Mn–Pd bond lengths. There are one shorter (2.72 Å) and four longer (2.76 Å) Mn–As bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four As atoms. There are two shorter (2.50 Å) and two longer (2.56 Å) Pd–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Mn and six equivalent Pd atoms.
DOI: 10.17188/1712040
title: Materials Data on BaCr2(P2O7)2 by Materials Project

description: BaCr2(P2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 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 CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cr3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1712043
title: Materials Data on Np2CuH6F10 by Materials Project

description: (NpF5)4(CuH5)2H2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four hydrogen molecules; two CuH5 ribbons oriented in the (0, 0, 1) direction; and two NpF5 sheets oriented in the (1, 0, 0) direction. In each CuH5 ribbon, Cu1+ is bonded in a hexagonal planar geometry to six H+0.33+ atoms. There are a spread of Cu–H bond distances ranging from 1.66–2.07 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two equivalent Cu1+ atoms. In the second H+0.33+ site, H+0.33+ is bonded in a 1-coordinate geometry to one Cu1+ and one H+0.33+ atom. The H–H bond length is 0.83 Å. In the third H+0.33+ site, H+0.33+ is bonded in a distorted L-shaped geometry to one Cu1+ and one H+0.33+ atom. In each NpF5 sheet, Np+3.50+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Np–F bond distances ranging from 2.05–2.60 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Np+3.50+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Np+3.50+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Np+3.50+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Np+3.50+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Np+3.50+ atom.
DOI: 10.17188/1712044
title: Materials Data on Er6Al43Cr4 by Materials Project

description: Er6Cr4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to one Er, one Cr, and fifteen Al atoms. The Er–Er bond length is 3.38 Å. The Er–Cr bond length is 3.46 Å. There are a spread of Er–Al bond distances ranging from 3.02–3.44 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Er and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.55–2.65 Å. In the second Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share edges with six equivalent AlAl10Cr2 cuboctahedra. There are six shorter (2.63 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Er, two Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.92 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–3.00 Å. In the fourth Al site, Al is bonded to two equivalent Cr and ten Al atoms to form distorted AlAl10Cr2 cuboctahedra that share corners with four equivalent AlEr3Al9 cuboctahedra, edges with two equivalent CrAl12 cuboctahedra, and faces with two equivalent AlAl10Cr2 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, one Cr, and nine Al atoms. Both Al–Al bond lengths are 2.94 Å. In the sixth Al site, Al is bonded to three equivalent Er and nine Al atoms to form a mixture of face and corner-sharing AlEr3Al9 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the seventh Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, one Cr, and seven Al atoms. The Al–Al bond length is 2.72 Å.
DOI: 10.17188/1712045
title: Materials Data on MgHg2 by Materials Project

description: MgHg2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MgHg2 sheets oriented in the (1, 0, 0) direction. Mg is bonded in a 8-coordinate geometry to eight Hg atoms. There are a spread of Mg–Hg bond distances ranging from 2.99–3.16 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Mg atoms.
DOI: 10.17188/1712047
title: Materials Data on Mo2HO6 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: 10.17188/1712048
title: Materials Data on CrAgO2 by Materials Project

description: AgCrO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.60 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing OCr3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1712049
title: Materials Data on BaFe12O19 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: 10.17188/1712050
title: Materials Data on Ba4Nd8Cu3PtO20 by Materials Project

description: Ba4Nd8PtCu3O20 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. Pt5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Pt5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom.
DOI: 10.17188/1712051
title: Materials Data on ZnP2PdO7 by Materials Project

description: PdZnP2O7 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 (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.43 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 ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–56°. 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 ZnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Pd2+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1712052
title: Materials Data on Rb3Ir by Materials Project

description: Rb3Ir crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a distorted water-like geometry to four equivalent Ir atoms. There are two shorter (3.43 Å) and two longer (4.14 Å) Rb–Ir bond lengths. Ir is bonded in a 12-coordinate geometry to twelve equivalent Rb atoms.
DOI: 10.17188/1712053
title: Materials Data on NbCrTc2 by Materials Project

description: NbCrTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbCrTc2 ribbons oriented in the (1, 0, 0) direction. Nb3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Nb–Tc bond lengths are 2.21 Å. Cr3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Cr–Tc bond lengths are 2.65 Å. Tc3- is bonded in a linear geometry to one Nb3+ and one Cr3+ atom.
DOI: 10.17188/1712054
title: Materials Data on KTeO7 by Materials Project

description: KTeO7 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KTeO7 sheet oriented in the (1, 0, 0) direction. K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.38 Å. Te is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.85 Å) and one longer (2.07 Å) Te–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.59 Å) O–O bond length. In the second O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Te, and one O atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom.
DOI: 10.17188/1712055
title: Materials Data on CeGa3Cu by Materials Project

description: CeCuGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (2.89 Å) and four longer (3.03 Å) Ce–Ga bond lengths. Cu is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.67 Å) and four longer (2.73 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Cu, and six Ga atoms. There are four shorter (2.72 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to one Ce, four equivalent Cu, and four equivalent Ga atoms.