cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1312978
title: Materials Data on CsDyS2 by Materials Project

description: CsDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.49 Å. Dy3+ is bonded to six equivalent S2- atoms to form edge-sharing DyS6 octahedra. All Dy–S bond lengths are 2.79 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing SCs3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312979
title: Materials Data on CsTmS2 by Materials Project

description: CsTmS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Tm3+ is bonded to six equivalent S2- atoms to form edge-sharing TmS6 octahedra. All Tm–S bond lengths are 2.75 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SCs3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312980
title: Materials Data on As2Se3 by Materials Project

description: As2Se3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two As2Se3 sheets oriented in the (0, 1, 0) direction. there are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–2.47 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.42 Å) and two longer (2.47 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two As3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two As3+ atoms. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two As3+ atoms.
DOI: 10.17188/1312981
title: Materials Data on CsYbS2 by Materials Project

description: CsYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.51 Å. Yb3+ is bonded to six equivalent S2- atoms to form edge-sharing YbS6 octahedra. All Yb–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312983
title: Materials Data on Tb2Si3 by Materials Project

description: Tb2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are two shorter (2.88 Å) and two longer (3.04 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded in a 11-coordinate geometry to eleven Si atoms. There are a spread of Tb–Si bond distances ranging from 3.17–3.26 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent Tb and four Si atoms. There are two shorter (2.37 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Tb and one Si atom. The Si–Si bond length is 2.30 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four equivalent Tb and three Si atoms.
DOI: 10.17188/1312985
title: Materials Data on RbVP2S7 by Materials Project

description: RbVP2S7 crystallizes in the monoclinic C2 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 3.56–3.76 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.41–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one VS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one VS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Rb1+, one V3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one V3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+, one V3+, and one P5+ atom.
DOI: 10.17188/1312986
title: Materials Data on NaZrCuS3 by Materials Project

description: NaCuZrS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 2.93–3.43 Å. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent ZrS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.59 Å) and two longer (2.66 Å) Zr–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 ZrS6 octahedra. There are two shorter (2.28 Å) and two longer (2.33 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 two equivalent Na1+, two equivalent Zr4+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Na1+, two equivalent Zr4+, and one Cu1+ atom.
DOI: 10.17188/1312987
title: Materials Data on CsBeAsO4 by Materials Project

description: CsBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.51 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.66 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Be2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Be2+, and one As5+ atom.
DOI: 10.17188/1312988
title: Materials Data on Ba2SrIrO6 by Materials Project

description: Ba2SrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent SrO6 octahedra, and faces with four equivalent IrO6 octahedra. All Ba–O bond lengths are 3.07 Å. Sr is bonded to six equivalent O atoms to form SrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.39 Å. Ir is bonded to six equivalent O atoms to form IrO6 octahedra that share corners with six equivalent SrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–O bond lengths are 1.95 Å. O is bonded in a distorted linear geometry to four equivalent Ba, one Sr, and one Ir atom.
DOI: 10.17188/1312989
title: Materials Data on Sr2YTlCu2O7 by Materials Project

description: TlYSr2Cu2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.41 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and one longer (2.29 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.70 Å) Tl–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Tl3+ atom to form a mixture of distorted corner and edge-sharing OSr4TlCu octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra and edges with twelve OSr4TlCu octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1312990
title: Materials Data on LaPt2 by Materials Project

description: LaPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All La–Pt bond lengths are 3.26 Å. Pt is bonded to six equivalent La and six equivalent Pt atoms to form a mixture of edge, corner, and face-sharing PtLa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å.
DOI: 10.17188/1312991
title: Materials Data on CaP3 by Materials Project

description: CaP3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight P+0.67- atoms. There are a spread of Ca–P bond distances ranging from 2.91–3.27 Å. There are three inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded to three equivalent Ca2+ and two P+0.67- atoms to form distorted PCa3P2 trigonal bipyramids that share corners with five equivalent PCaP3 tetrahedra, corners with two equivalent PCa3P2 trigonal bipyramids, and edges with two equivalent PCa3P2 trigonal bipyramids. There are one shorter (2.19 Å) and one longer (2.24 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded to one Ca2+ and three P+0.67- atoms to form distorted corner-sharing PCaP3 tetrahedra. There are one shorter (2.21 Å) and one longer (2.26 Å) P–P bond lengths. In the third P+0.67- site, P+0.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two P+0.67- atoms. The P–P bond length is 2.23 Å.
DOI: 10.17188/1312992
title: Materials Data on LiZnAs by Materials Project

description: LiZnAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent ZnAs4 tetrahedra. All Li–As bond lengths are 2.59 Å. Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent ZnAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Zn2+ atoms.
DOI: 10.17188/1312993
title: Materials Data on Ca(SbO3)2 by Materials Project

description: CaSb2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.43 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1312994
title: Materials Data on Sr(SbO3)2 by Materials Project

description: SrSb2O6 is Hydrophilite-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form SrO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sr–O bond lengths are 2.58 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.02 Å. O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1312995
title: Materials Data on Ba(SbO3)2 by Materials Project

description: BaSb2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with twelve equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ba–O bond lengths are 2.75 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent BaO6 octahedra and edges with three equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sb–O bond lengths are 2.03 Å. O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1312996
title: Materials Data on CdP2 by Materials Project

description: CdP2 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. Cd2+ is bonded to four P1- atoms to form CdP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.58 Å) and three longer (2.62 Å) Cd–P bond lengths. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra. There are one shorter (2.18 Å) and one longer (2.23 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two equivalent P1- atoms to form PCd2P2 tetrahedra that share corners with four equivalent CdP4 tetrahedra and corners with eight PCd2P2 tetrahedra.
DOI: 10.17188/1312997
title: Materials Data on CrSbS3 by Materials Project

description: CrSbS3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.37–2.48 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Sb3+ atom.
DOI: 10.17188/1312998
title: Materials Data on Ta3SnS6 by Materials Project

description: Ta3SnS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.33+ sites. In the first Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. In the second Ta+3.33+ site, Ta+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.50 Å. Sn2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Sn–S bond lengths are 2.88 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Ta+3.33+ and one Sn2+ atom.
DOI: 10.17188/1312999
title: Materials Data on RbPO3 by Materials Project

description: RbPO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.10 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom.
DOI: 10.17188/1313000
title: Materials Data on LiPF6 by Materials Project

description: LiPF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent PF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Li–F bond lengths are 2.08 Å. P5+ is bonded to six equivalent F1- atoms to form PF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All P–F bond lengths are 1.64 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom.
DOI: 10.17188/1313001
title: Materials Data on LiAsF6 by Materials Project

description: LiAsF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Li–F bond lengths are 2.08 Å. As5+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 31°. All As–F bond lengths are 1.77 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one As5+ atom.
DOI: 10.17188/1313002
title: Materials Data on Rb2SnSe3 by Materials Project

description: Rb2SnSe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share corners with two equivalent RbSe6 octahedra, corners with five equivalent SnSe4 tetrahedra, edges with three equivalent RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Rb–Se bond distances ranging from 3.58–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–4.09 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with five equivalent RbSe6 octahedra, an edgeedge with one RbSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–89°. There are a spread of Sn–Se bond distances ranging from 2.50–2.65 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and two equivalent Sn4+ atoms. In the second Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°. In the third Se2- site, Se2- is bonded to five Rb1+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SeRb5Sn octahedra. The corner-sharing octahedra tilt angles range from 5–64°.
DOI: 10.17188/1313003
title: Materials Data on CdHgO2 by Materials Project

description: CdO(HgO) crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.02 Å. Cd2+ is bonded to six equivalent O2- atoms to form edge-sharing CdO6 octahedra. All Cd–O bond lengths are 2.36 Å. O2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd3Hg tetrahedra.
DOI: 10.17188/1313004
title: Materials Data on Er3P4Pd7 by Materials Project

description: Er3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Er–Pd bond distances ranging from 3.23–3.47 Å. There are two shorter (2.95 Å) and four longer (2.98 Å) Er–P bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Er–Pd bond distances ranging from 2.96–3.19 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Er–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four Er, five Pd, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.81–3.06 Å. There are two shorter (2.50 Å) and one longer (2.65 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to four Er, five Pd, and three P atoms to form a mixture of distorted face, edge, and corner-sharing PdEr4P3Pd5 cuboctahedra. There are one shorter (2.79 Å) and two longer (2.91 Å) Pd–Pd bond lengths. All Pd–P bond lengths are 2.47 Å. In the third Pd site, Pd is bonded to four equivalent Er, six Pd, and two equivalent P atoms to form distorted face-sharing PdEr4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.45 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to five Er, three Pd, and four P atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–P bond distances ranging from 2.44–2.57 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Er and six Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Er and five Pd atoms.
DOI: 10.17188/1313005
title: Materials Data on YCd by Materials Project

description: CdY is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Y–Cd bond lengths are 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Y atoms.