cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189517
title: Materials Data on ScTlTe2 by Materials Project

description: ScTlTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Te2- atoms to form ScTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent ScTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sc–Te bond lengths are 2.97 Å. Tl1+ is bonded to six equivalent Te2- atoms to form distorted TlTe6 octahedra that share corners with six equivalent ScTe6 octahedra, edges with six equivalent ScTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Te bond lengths are 3.46 Å. Te2- is bonded to three equivalent Sc3+ and three equivalent Tl1+ atoms to form a mixture of distorted corner and edge-sharing TeSc3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1189518
title: Materials Data on Si3Mo5 by Materials Project

description: Mo5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Mo–Si bond lengths are 2.60 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.54–2.82 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to ten Mo+2.40+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.
DOI: 10.17188/1189519
title: Materials Data on LiGeRh2 by Materials Project

description: LiRh2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Ge atoms. All Li–Rh bond lengths are 2.57 Å. All Li–Ge bond lengths are 2.97 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.57 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Rh atoms.
DOI: 10.17188/1189520
title: Materials Data on Ba2EuNbO6 by Materials Project

description: Ba2EuNbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.32 Å. Eu3+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Eu–O bond lengths are 2.32 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Nb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+, one Eu3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Eu3+, and one Nb5+ atom.
DOI: 10.17188/1189521
title: Materials Data on PrLuSe3 by Materials Project

description: LuPrSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.74 Å) and four longer (2.83 Å) Lu–Se bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.41 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing SePr2Lu2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms.
DOI: 10.17188/1189522
title: Materials Data on NdLuSe3 by Materials Project

description: LuNdSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing LuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.74 Å) and four longer (2.83 Å) Lu–Se bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.93–3.40 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Lu3+ and two equivalent Nd3+ atoms to form distorted corner-sharing SeNd2Lu2 tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Nd3+ atoms.
DOI: 10.17188/1189524
title: Materials Data on Cd(BO2)2 by Materials Project

description: Cd(BO2)2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.39 Å) and three longer (1.50 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.40 Å) and three longer (1.51 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms.
DOI: 10.17188/1189525
title: Materials Data on RbSc5Te8 by Materials Project

description: RbSc5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Te2- atoms. There are a spread of Rb–Te bond distances ranging from 3.93–4.17 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sc–Te bond distances ranging from 2.87–3.04 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.92 Å) and two longer (2.95 Å) Sc–Te bond lengths. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sc–Te bond distances ranging from 2.87–3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Sc3+ atoms. In the fourth Te2- site, Te2- is bonded to five Sc3+ atoms to form distorted edge-sharing TeSc5 trigonal bipyramids.
DOI: 10.17188/1189526
title: Materials Data on EuCuTeF by Materials Project

description: EuCuTeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu2+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four equivalent F1- atoms. All Eu–Te bond lengths are 3.37 Å. All Eu–F bond lengths are 2.54 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra, corners with twelve equivalent FEu4Te4 tetrahedra, edges with two equivalent FEu4Te4 tetrahedra, and edges with four equivalent CuTe4 tetrahedra. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 12-coordinate geometry to four equivalent Eu2+, four equivalent Cu1+, and four equivalent F1- atoms. All Te–F bond lengths are 3.64 Å. F1- is bonded to four equivalent Eu2+ and four equivalent Te2- atoms to form FEu4Te4 tetrahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, edges with four equivalent FEu4Te4 tetrahedra, and faces with four equivalent FEu4Te4 tetrahedra.
DOI: 10.17188/1189528
title: Materials Data on YB4Rh by Materials Project

description: YRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Y–B bond distances ranging from 2.63–2.78 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.26–2.43 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and two longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.75 Å) and one longer (1.78 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Y3+, four equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1189529
title: Materials Data on ErB4Rh by Materials Project

description: ErRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.77 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.25–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1189530
title: Materials Data on TmB4Rh by Materials Project

description: TmRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.61–2.76 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.25–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.
DOI: 10.17188/1189532
title: Materials Data on CsUAgS3 by Materials Project

description: CsUAgS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.83 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent AgS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.75 Å) and two longer (2.76 Å) U–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.49 Å) and two longer (2.57 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U4+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U4+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1189533
title: Materials Data on CsUCuS3 by Materials Project

description: CsUCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.76 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are two shorter (2.70 Å) and four longer (2.72 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.31 Å) and two longer (2.40 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1189534
title: Materials Data on KUCuS3 by Materials Project

description: KUCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.65 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are four shorter (2.71 Å) and two longer (2.72 Å) U–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.31 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent U4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1189535
title: Materials Data on VFe by Materials Project

description: FeV is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All V–Fe bond lengths are 2.50 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent V atoms.
DOI: 10.17188/1189536
title: Materials Data on RbUAgS3 by Materials Project

description: RbUAgS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.40–3.72 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent AgS4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are four shorter (2.74 Å) and two longer (2.76 Å) U–S bond lengths. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent AgS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.48 Å) and two longer (2.57 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent U4+, and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U4+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1189537
title: Materials Data on RbUAgSe3 by Materials Project

description: RbUAgSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.74 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with two equivalent USe6 octahedra, edges with two equivalent USe6 octahedra, and edges with four equivalent AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are four shorter (2.88 Å) and two longer (2.90 Å) U–Se bond lengths. Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and edges with four equivalent USe6 octahedra. There are two shorter (2.61 Å) and two longer (2.68 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent U4+, and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U4+, and two equivalent Ag1+ atoms.
DOI: 10.17188/1189538
title: Materials Data on RbUCuS3 by Materials Project

description: RbUCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.69 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with two equivalent US6 octahedra, edges with two equivalent US6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. All U–S bond lengths are 2.71 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent US6 octahedra. There are two shorter (2.31 Å) and two longer (2.39 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent U4+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1189539
title: Materials Data on Ba2SrTeO6 by Materials Project

description: Ba2SrTeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.14 Å. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Sr–O bond lengths are 2.44 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent SrO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Sr2+, and one Te6+ atom.
DOI: 10.17188/1189540
title: Materials Data on Yb2MgSi2 by Materials Project

description: MgYb2Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Mg–Si bond lengths are 2.87 Å. Yb3+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (3.09 Å) and four longer (3.10 Å) Yb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six equivalent Yb3+, and one Si4- atom. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1189541
title: Materials Data on PdO by Materials Project

description: PdO crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. O2- is bonded to four equivalent Pd2+ atoms to form a mixture of edge and corner-sharing OPd4 tetrahedra.
DOI: 10.17188/1189542
title: Materials Data on Y5Ge4 by Materials Project

description: Y5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form corner-sharing YGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Y–Ge bond distances ranging from 2.97–3.12 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.88–3.05 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. The Ge–Ge bond length is 2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to eight Y atoms.