cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675442
title: Materials Data on UH18C4Se2N2O11 by Materials Project

description: UH2Se2O11((CH3)2NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of eight dimethylazanium molecules and two UH2Se2O11 ribbons oriented in the (0, 1, 0) direction. In each UH2Se2O11 ribbon, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1675443
title: Materials Data on Ca6V3Fe7O24 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: 10.17188/1675444
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.02 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.01 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the fourth Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.81 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to eight Mg2+ atoms. In the second Si4- site, Si4- is bonded in a 7-coordinate geometry to six Mg2+ and one Si4- atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1675445
title: Materials Data on SbF6 by Materials Project

description: SbF6 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.04 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1675446
title: Materials Data on LiNi(PO3)3 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: 10.17188/1675447
title: Materials Data on Sr2FeSnO6 by Materials Project

description: Sr2SnFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent SnO6 octahedra. All Sr–O bond lengths are 2.85 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.97 Å. Sn is bonded to six equivalent O atoms to form SnO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.05 Å. O is bonded to four equivalent Sr, one Fe, and one Sn atom to form a mixture of distorted edge, face, and corner-sharing OSr4FeSn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1675448
title: Materials Data on LiVPO4F 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: 10.17188/1675449
title: Materials Data on Zn2IrAu by Materials Project

description: IrAuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrAuZn2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.43 Å. Au is bonded in a linear geometry to two equivalent Zn atoms. Both Au–Zn bond lengths are 2.49 Å. Zn is bonded in a linear geometry to one Ir and one Au atom.
DOI: 10.17188/1675450
title: Materials Data on Os by Materials Project

description: Os is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four Os ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Os sites. In the first Os site, Os is bonded in a bent 120 degrees geometry to two equivalent Os atoms. Both Os–Os bond lengths are 2.25 Å. In the second Os site, Os is bonded in a bent 120 degrees geometry to two equivalent Os atoms.
DOI: 10.17188/1675451
title: Materials Data on Tb3Ga15Ru4 by Materials Project

description: Tb3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Ru and thirteen Ga atoms. All Tb–Ru bond lengths are 3.36 Å. There are a spread of Tb–Ga bond distances ranging from 2.98–3.67 Å. In the second Tb site, Tb is bonded to twelve Ga atoms to form distorted face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.01–3.14 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Tb and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Tb and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tb, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Tb, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Tb, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tb, two Ru, and six Ga atoms.
DOI: 10.17188/1675452
title: Materials Data on LiCu4H8(CO5)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: 10.17188/1675453
title: Materials Data on TaMoW2 by Materials Project

description: TaW2Mo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaW2Mo ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent W atoms. Both Ta–W bond lengths are 2.34 Å. W is bonded in a linear geometry to one Ta and one Mo atom. The W–Mo bond length is 2.23 Å. Mo is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1675454
title: Materials Data on Na2AgAuCl6 by Materials Project

description: Na2AuAgCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Na–Cl bond lengths are 3.60 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.53 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.57 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Au3+, and one Ag1+ atom.
DOI: 10.17188/1675455
title: Materials Data on Ce2Ta3(SeO4)2 by Materials Project

description: Ce2Ta3(SeO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.50–2.62 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.86–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.77 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms.
DOI: 10.17188/1675456
title: Materials Data on Li2P(HO)6 by Materials Project

description: Li2P(HO)6 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.98 Å) and two longer (2.01 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. All Li–O bond lengths are 2.21 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P4+ atom.
DOI: 10.17188/1675457
title: Materials Data on Pr3(Al3Ru)4 by Materials Project

description: Pr3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Pr–Ru bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.97–3.24 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.61 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Ru atoms to form distorted corner-sharing AlPr3Ru2 trigonal bipyramids.
DOI: 10.17188/1675459
title: Materials Data on Sc2FeB2RuRh4 by Materials Project

description: Sc2RuFeRh4B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to two equivalent Ru, eight equivalent Rh, and three equivalent B atoms. Both Sc–Ru bond lengths are 2.76 Å. There are four shorter (2.85 Å) and four longer (2.95 Å) Sc–Rh bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–B bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four equivalent Rh atoms.
DOI: 10.17188/1675460
title: Materials Data on HgPd2Pb by Materials Project

description: Pd2HgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2HgPb ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Hg and one Pb atom. The Pd–Hg bond length is 2.72 Å. The Pd–Pb bond length is 2.53 Å. Hg is bonded in a linear geometry to two equivalent Pd atoms. Pb is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1675461
title: Materials Data on CeS2NO8 by Materials Project

description: (Ce(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, Ce3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.84 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ce3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ce3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one S6+ atom.
DOI: 10.17188/1675462
title: Materials Data on EuV2IO9 by Materials Project

description: EuV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Eu3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1675465
title: Materials Data on KEr(WO4)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: 10.17188/1675466
title: Materials Data on Te2Pd7 by Materials Project

description: Pd7Te2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to twelve Pd and two equivalent Te atoms. There are six shorter (2.87 Å) and six longer (3.02 Å) Pd–Pd bond lengths. Both Pd–Te bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to eight Pd and three Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–3.15 Å. There are a spread of Pd–Te bond distances ranging from 2.67–3.25 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–2.77 Å. Both Pd–Te bond lengths are 2.68 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Te atom. The Pd–Te bond length is 2.52 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd and one Te atom. The Pd–Te bond length is 2.56 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to eight Pd atoms. In the second Te site, Te is bonded in a 12-coordinate geometry to six equivalent Pd atoms. In the third Te site, Te is bonded in a 12-coordinate geometry to six Pd atoms.
DOI: 10.17188/1675468
title: Materials Data on Ba2YMn3O7 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