cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687099
title: Materials Data on GaSnSe2 by Materials Project

description: GaSnSe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two GaSnSe2 sheets oriented in the (0, 0, 1) direction. Ga2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Ga–Se bond lengths. Sn2+ is bonded in a 6-coordinate geometry to three Se2- atoms. There are two shorter (2.80 Å) and one longer (2.90 Å) Sn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ga2+ and two equivalent Sn2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ga2+ and one Sn2+ atom.
DOI: 10.17188/1687100
title: Materials Data on LiCuN by Materials Project

description: LiCuN crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.97 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.03 Å. N3- is bonded to two equivalent Li1+ and four equivalent Cu2+ atoms to form a mixture of edge and corner-sharing NLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1687101
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.59–3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.47 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.
DOI: 10.17188/1687102
title: Materials Data on Ca4SeN4 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: 10.17188/1687104
title: Materials Data on Nd3Sn7 by Materials Project

description: Nd3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.29–3.59 Å. In the second Nd site, Nd is bonded to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.22–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.22 Å) and two longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Nd and four equivalent Sn atoms.
DOI: 10.17188/1687107
title: Materials Data on Mg63Si32Bi by Materials Project

description: Mg63Si32Bi crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si and one Bi atom. There are two shorter (2.72 Å) and two longer (2.83 Å) Mg–Si bond lengths. The Mg–Bi bond length is 3.25 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the seventh Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the ninth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the tenth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to seven Mg and one Bi atom. The Si–Bi bond length is 2.84 Å. Bi is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Si atoms.
DOI: 10.17188/1687108
title: Materials Data on Lu3S4 by Materials Project

description: Lu3S4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.67 Å) and four longer (2.69 Å) Lu–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four Lu atoms. In the second S site, S is bonded to five Lu atoms to form a mixture of edge and corner-sharing SLu5 square pyramids.
DOI: 10.17188/1687109
title: Materials Data on KCr2FeO10 by Materials Project

description: KCr2FeO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.90–3.22 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.62 Å) and two longer (1.72 Å) Cr–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are four shorter (1.98 Å) and two longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Cr, and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom.
DOI: 10.17188/1687110
title: Materials Data on FeNiPt6 by Materials Project

description: FePt6Ni is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe3+ is bonded to twelve Pt+0.83- atoms to form FePt12 cuboctahedra that share corners with four equivalent FePt12 cuboctahedra, corners with eight equivalent NiPt12 cuboctahedra, edges with twenty-four PtNi4Pt8 cuboctahedra, faces with two equivalent NiPt12 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with twelve PtFe4Pt8 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Fe–Pt bond lengths. There are three inequivalent Pt+0.83- sites. In the first Pt+0.83- site, Pt+0.83- is bonded to four equivalent Fe3+ and eight equivalent Pt+0.83- atoms to form PtFe4Pt8 cuboctahedra that share corners with twelve PtFe4Pt8 cuboctahedra, edges with eight equivalent NiPt12 cuboctahedra, edges with sixteen equivalent PtFe2Ni2Pt8 cuboctahedra, faces with four equivalent FePt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the second Pt+0.83- site, Pt+0.83- is bonded to eight equivalent Pt+0.83- and four equivalent Ni2+ atoms to form PtNi4Pt8 cuboctahedra that share corners with twelve PtFe4Pt8 cuboctahedra, edges with eight equivalent FePt12 cuboctahedra, edges with sixteen equivalent PtFe2Ni2Pt8 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. All Pt–Ni bond lengths are 2.77 Å. In the third Pt+0.83- site, Pt+0.83- is bonded to two equivalent Fe3+, eight Pt+0.83-, and two equivalent Ni2+ atoms to form distorted PtFe2Ni2Pt8 cuboctahedra that share corners with twelve equivalent PtFe2Ni2Pt8 cuboctahedra, edges with four equivalent FePt12 cuboctahedra, edges with four equivalent NiPt12 cuboctahedra, edges with sixteen PtFe4Pt8 cuboctahedra, faces with two equivalent FePt12 cuboctahedra, faces with two equivalent NiPt12 cuboctahedra, and faces with fourteen PtFe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. Both Pt–Ni bond lengths are 2.77 Å. Ni2+ is bonded to twelve Pt+0.83- atoms to form NiPt12 cuboctahedra that share corners with four equivalent NiPt12 cuboctahedra, corners with eight equivalent FePt12 cuboctahedra, edges with twenty-four PtFe4Pt8 cuboctahedra, faces with two equivalent FePt12 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with twelve PtNi4Pt8 cuboctahedra.
DOI: 10.17188/1687111
title: Materials Data on LiCo2O3 by Materials Project

description: LiCo2O3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.08 Å) and four longer (2.16 Å) Li–O bond lengths. Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with seven equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1687112
title: Materials Data on Pd(Br2N)2 by Materials Project

description: PdN2(Br)4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of two ammonia molecules, four hydrobromic acid molecules, and one palladium molecule.
DOI: 10.17188/1687113
title: Materials Data on ErAsPt by Materials Project

description: ErPtAs crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.23 Å. All Er–As bond lengths are 3.05 Å. In the second Er3+ site, Er3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing ErAs6Pt6 cuboctahedra. All Er–Pt bond lengths are 3.03 Å. All Er–As bond lengths are 3.22 Å. Pt2- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.48 Å. As1- is bonded in a 9-coordinate geometry to six Er3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1687114
title: Materials Data on LiCoAsO4 by Materials Project

description: LiCoAsO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Li–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.12 Å) Co–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.73 Å) and two longer (1.76 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co2+, and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Co2+, and one As5+ atom.
DOI: 10.17188/1687116
title: Materials Data on ScC2 by Materials Project

description: ScC2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc2+ is bonded to eight equivalent C1- atoms to form edge-sharing ScC8 hexagonal bipyramids. There are two shorter (2.34 Å) and six longer (2.46 Å) Sc–C bond lengths. C1- is bonded in a 7-coordinate geometry to four equivalent Sc2+ and three equivalent C1- atoms. All C–C bond lengths are 1.63 Å.
DOI: 10.17188/1687117
title: Materials Data on FeSiW by Materials Project

description: WFeSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of W–Si bond distances ranging from 2.71–2.80 Å. In the second W2+ site, W2+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of W–Si bond distances ranging from 2.75–2.79 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to two equivalent Fe2+ and four Si4- atoms. Both Fe–Fe bond lengths are 2.43 Å. There are three shorter (2.30 Å) and one longer (2.37 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to four Fe2+ and two equivalent Si4- atoms. There are one shorter (2.33 Å) and one longer (2.49 Å) Fe–Fe bond lengths. There are one shorter (2.36 Å) and one longer (2.44 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to six W2+ and six Fe2+ atoms to form SiFe6W6 cuboctahedra that share corners with fourteen SiFe6W6 cuboctahedra, edges with six SiFe6W6 cuboctahedra, and faces with four equivalent SiFe2Si4W6 cuboctahedra. In the second Si4- site, Si4- is bonded to six W2+, two equivalent Fe2+, and four Si4- atoms to form SiFe2Si4W6 cuboctahedra that share corners with eight SiFe6W6 cuboctahedra, edges with two equivalent SiFe2Si4W6 cuboctahedra, and faces with ten SiFe6W6 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.37–2.44 Å. In the third Si4- site, Si4- is bonded to six W2+, two equivalent Fe2+, and four equivalent Si4- atoms to form SiFe2Si4W6 cuboctahedra that share corners with six SiFe6W6 cuboctahedra, edges with six SiFe6W6 cuboctahedra, and faces with eight equivalent SiFe2Si4W6 cuboctahedra.
DOI: 10.17188/1687118
title: Materials Data on La(Al2Cr)4 by Materials Project

description: La(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All La–Cr bond lengths are 3.45 Å. There are four shorter (3.12 Å) and eight longer (3.27 Å) La–Al bond lengths. Cr is bonded to two equivalent La, two equivalent Cr, and eight Al atoms to form distorted CrLa2Al8Cr2 cuboctahedra that share corners with eight equivalent AlLa2Al6Cr4 cuboctahedra, corners with ten equivalent CrLa2Al8Cr2 cuboctahedra, edges with four equivalent CrLa2Al8Cr2 cuboctahedra, edges with four equivalent AlLa2Al6Cr4 cuboctahedra, faces with six equivalent CrLa2Al8Cr2 cuboctahedra, and faces with eight equivalent AlLa2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.61 Å) and four longer (2.73 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one La, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.85 Å. In the second Al site, Al is bonded to two equivalent La, four equivalent Cr, and six Al atoms to form distorted AlLa2Al6Cr4 cuboctahedra that share corners with eight equivalent CrLa2Al8Cr2 cuboctahedra, corners with ten equivalent AlLa2Al6Cr4 cuboctahedra, edges with three equivalent AlLa2Al6Cr4 cuboctahedra, edges with four equivalent CrLa2Al8Cr2 cuboctahedra, faces with seven equivalent AlLa2Al6Cr4 cuboctahedra, and faces with eight equivalent CrLa2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.92 Å.
DOI: 10.17188/1687119
title: Materials Data on K2ZnI4 by Materials Project

description: K2ZnI4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.55–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of K–I bond distances ranging from 3.62–3.77 Å. Zn2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Zn–I bond distances ranging from 2.63–2.65 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom. In the second I1- site, I1- is bonded to four K1+ and one Zn2+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Zn square pyramids. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to two K1+ and one Zn2+ atom.
DOI: 10.17188/1687121
title: Materials Data on TmCu(MoO4)2 by Materials Project

description: TmCu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–O bond distances ranging from 2.19–2.34 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with four equivalent CuO6 octahedra, and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mo–O bond distances ranging from 1.83–2.22 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Cu–O bond distances ranging from 2.09–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo6+ and one Cu1+ atom.
DOI: 10.17188/1687122
title: Materials Data on Zn3(SnPt)2 by Materials Project

description: Zn3(PtSn)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to two equivalent Zn and six equivalent Sn atoms. Both Pt–Zn bond lengths are 2.64 Å. All Pt–Sn bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 11-coordinate geometry to nine Zn and two equivalent Sn atoms. There are three shorter (2.55 Å) and six longer (2.84 Å) Pt–Zn bond lengths. Both Pt–Sn bond lengths are 2.78 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 1-coordinate geometry to four Pt, four Zn, and three equivalent Sn atoms. There are one shorter (2.52 Å) and three longer (2.84 Å) Zn–Zn bond lengths. All Zn–Sn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded in a trigonal planar geometry to three equivalent Pt and six equivalent Zn atoms. Sn is bonded in a 4-coordinate geometry to four Pt and three equivalent Zn atoms.
DOI: 10.17188/1687123
title: Materials Data on Y2CdCu2 by Materials Project

description: Y2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.88 Å) and four longer (2.93 Å) Y–Cu bond lengths. All Y–Cd bond lengths are 3.35 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Y, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.51 Å. Both Cu–Cd bond lengths are 3.04 Å. Cd is bonded to eight equivalent Y and four equivalent Cu atoms to form a mixture of corner and face-sharing CdY8Cu4 cuboctahedra.