cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727244
title: Materials Data on RbTmI3 by Materials Project

description: RbTmI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Rb–I bond distances ranging from 3.78–4.03 Å. Tm is bonded to six I atoms to form edge-sharing TmI6 octahedra. There are a spread of Tm–I bond distances ranging from 3.09–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to two equivalent Rb and three equivalent Tm atoms. In the second I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the third I site, I is bonded in a 1-coordinate geometry to four equivalent Rb and one Tm atom.
DOI: 10.17188/1727245
title: Materials Data on K2HgBiCl6 by Materials Project

description: K2HgBiCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent HgCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All K–Cl bond lengths are 3.94 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.85 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.72 Å. Cl1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Bi3+ atom.
DOI: 10.17188/1727246
title: Materials Data on In6Ge2IrO8 by Materials Project

description: Ir(In3GeO4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iridium molecules and one In3GeO4 framework. In the In3GeO4 framework, In1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All In–O bond lengths are 2.38 Å. Ge3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.83 Å. O2- is bonded to three equivalent In1+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ge tetrahedra.
DOI: 10.17188/1727247
title: Materials Data on CrP2H16N3O10 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: 10.17188/1727249
title: Materials Data on Y6FeBi2 by Materials Project

description: Y6FeBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Bi atoms. Both Y–Fe bond lengths are 2.87 Å. Both Y–Bi bond lengths are 3.29 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to one Fe and four equivalent Bi atoms. The Y–Fe bond length is 3.31 Å. All Y–Bi bond lengths are 3.32 Å. Fe is bonded in a 9-coordinate geometry to nine Y atoms. Bi is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1727250
title: Materials Data on BaAgO2 by Materials Project

description: BaAgO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ba–O bond distances ranging from 2.72–2.79 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.94 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.11 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Ag2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ag2+ atoms.
DOI: 10.17188/1727251
title: Materials Data on KS by Materials Project

description: SK1 is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S1- atoms. All K–S bond lengths are 3.26 Å. S1- is bonded in a distorted body-centered cubic geometry to eight equivalent K1+ atoms.
DOI: 10.17188/1727252
title: Materials Data on Ba8U2PdSe16 by Materials Project

description: Ba8PdU2Se12(Se2)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.21–3.61 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.77 Å. U6+ is bonded in an octahedral geometry to six Se2- atoms. There are four shorter (2.73 Å) and two longer (2.83 Å) U–Se bond lengths. Pd4+ is bonded in a distorted square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.55 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one U6+ atom. In the second Se2- site, Se2- is bonded to five Ba2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing SeBa5U octahedra. The corner-sharing octahedra tilt angles range from 3–48°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Se2- atom. The Se–Se bond length is 2.43 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+, one U6+, and one Pd4+ atom.
DOI: 10.17188/1727253
title: Materials Data on LiGeN 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: 10.17188/1727254
title: Materials Data on Ta5Ni by Materials Project

description: Ta5Ni crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted trigonal non-coplanar geometry to six equivalent Ta and three equivalent Ni atoms. There are three shorter (2.77 Å) and three longer (3.06 Å) Ta–Ta bond lengths. All Ta–Ni bond lengths are 2.60 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to twelve Ta and two equivalent Ni atoms. There are four shorter (3.14 Å) and four longer (3.16 Å) Ta–Ta bond lengths. Both Ta–Ni bond lengths are 3.07 Å. Ni is bonded to twelve Ta atoms to form distorted face-sharing NiTa12 cuboctahedra.
DOI: 10.17188/1727256
title: Materials Data on Ti7P12C6(NO24)2 by Materials Project

description: Ti7(PO4)12(C3N)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six trimethylamine molecules and one Ti7(PO4)12 framework. In the Ti7(PO4)12 framework, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.00 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1727449
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 2.34 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (1.95 Å) and four longer (2.12 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1727450
title: Materials Data on Sm23Cd4Rh7 by Materials Project

description: Sm23Rh7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two Cd atoms. Both Sm–Rh bond lengths are 2.86 Å. Both Sm–Cd bond lengths are 3.62 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to three Rh atoms. There are two shorter (2.92 Å) and one longer (3.00 Å) Sm–Rh bond lengths. In the third Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Rh and two equivalent Cd atoms. There are one shorter (2.83 Å) and one longer (2.86 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.60 Å. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Rh and three Cd atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Sm–Rh bond lengths. There are two shorter (3.49 Å) and one longer (3.52 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to two equivalent Rh and one Cd atom. Both Sm–Rh bond lengths are 3.58 Å. The Sm–Cd bond length is 3.32 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh atoms. All Sm–Rh bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a 2-coordinate geometry to four Rh and one Cd atom. There are two shorter (2.84 Å) and two longer (3.56 Å) Sm–Rh bond lengths. The Sm–Cd bond length is 3.35 Å. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two Rh and two equivalent Cd atoms. There are one shorter (3.45 Å) and one longer (3.57 Å) Sm–Rh bond lengths. Both Sm–Cd bond lengths are 3.36 Å. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Sm–Rh bond lengths are 2.87 Å. All Sm–Cd bond lengths are 3.48 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Rh site, Rh is bonded in a 6-coordinate geometry to nine Sm atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Sm and three equivalent Cd atoms to form face-sharing CdSm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to nine Sm and three Cd atoms to form a mixture of distorted face and corner-sharing CdSm9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.
DOI: 10.17188/1727451
title: Materials Data on CaMgB6O17 by Materials Project

description: CaMgB6O17 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with four equivalent BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.47–2.53 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.66 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.49 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and edges with two equivalent CaO8 hexagonal bipyramids. There are a spread of B–O bond distances ranging from 1.43–1.48 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mg atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one B atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.
DOI: 10.17188/1727452
title: Materials Data on Li3Fe2(SiO4)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: 10.17188/1727453
title: Materials Data on BaReH9 by Materials Project

description: BaReH9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eighteen H+0.56- atoms. There are a spread of Ba–H bond distances ranging from 2.68–3.04 Å. Re3+ is bonded in a 9-coordinate geometry to nine H+0.56- atoms. There are a spread of Re–H bond distances ranging from 1.68–1.72 Å. There are four inequivalent H+0.56- sites. In the first H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the second H+0.56- site, H+0.56- is bonded in a single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the third H+0.56- site, H+0.56- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Re3+ atom. In the fourth H+0.56- site, H+0.56- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Re3+ atom.
DOI: 10.17188/1727454
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg2Sr sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.59 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg atoms to form distorted MgMg6 pentagonal pyramids that share corners with six equivalent MgSr3Mg3 pentagonal pyramids, edges with six equivalent MgMg6 pentagonal pyramids, and a faceface with one MgSr3Mg3 pentagonal pyramid. There are three shorter (3.04 Å) and three longer (3.10 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted MgSr3Mg3 pentagonal pyramids that share corners with six equivalent MgMg6 pentagonal pyramids, edges with six equivalent MgSr3Mg3 pentagonal pyramids, and a faceface with one MgMg6 pentagonal pyramid.
DOI: 10.17188/1727455
title: Materials Data on SrCaPb2 by Materials Project

description: SrCaPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrCaPb2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Pb atoms. Both Sr–Pb bond lengths are 3.30 Å. Ca is bonded in a linear geometry to two equivalent Pb atoms. Both Ca–Pb bond lengths are 3.13 Å. Pb is bonded in a linear geometry to one Sr and one Ca atom.
DOI: 10.17188/1727456
title: Materials Data on Sr2NiN2 by Materials Project

description: Sr2NiN2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are one shorter (2.62 Å) and four longer (2.73 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are one shorter (2.65 Å) and four longer (2.72 Å) Sr–N bond lengths. Ni2+ is bonded in a linear geometry to two N3- atoms. Both Ni–N bond lengths are 1.76 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N3- site, N3- is bonded to five Sr2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NSr5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1727457
title: Materials Data on InFeO3 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: 10.17188/1727458
title: Materials Data on MoPd4 by Materials Project

description: MoPd4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Pd atoms to form MoMo6Pd6 cuboctahedra that share corners with six equivalent MoMo6Pd6 cuboctahedra, corners with six PdPd12 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdPd12 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve equivalent PdMo3Pd9 cuboctahedra. All Mo–Mo bond lengths are 2.80 Å. All Mo–Pd bond lengths are 2.75 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to three equivalent Mo and nine Pd atoms to form PdMo3Pd9 cuboctahedra that share corners with twelve PdMo3Pd9 cuboctahedra, edges with six equivalent MoMo6Pd6 cuboctahedra, edges with eighteen PdMo3Pd9 cuboctahedra, faces with six equivalent MoMo6Pd6 cuboctahedra, and faces with twelve PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.82 Å) Pd–Pd bond lengths. In the third Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdMo3Pd9 cuboctahedra, and faces with eighteen PdMo3Pd9 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the fourth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–2.84 Å. In the fifth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdPd12 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are six shorter (2.80 Å) and three longer (2.84 Å) Pd–Pd bond lengths. In the sixth Pd site, Pd is bonded to twelve Pd atoms to form PdPd12 cuboctahedra that share corners with three equivalent MoMo6Pd6 cuboctahedra, corners with nine PdMo3Pd9 cuboctahedra, edges with three equivalent MoMo6Pd6 cuboctahedra, edges with twenty-one PdPd12 cuboctahedra, and faces with eighteen PdPd12 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.80–2.84 Å.
DOI: 10.17188/1727459
title: Materials Data on EuBr3 by Materials Project

description: EuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two EuBr3 sheets oriented in the (0, 1, 0) direction. Eu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Eu–Br bond distances ranging from 2.94–3.17 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Eu3+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Eu3+ atoms.
DOI: 10.17188/1727460
title: Materials Data on Ca2Fe2Si5HO15 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: 10.17188/1727462
title: Materials Data on Li4Nb2Ni3Sn3O16 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