cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1307584
title: Materials Data on NiH18(I5N3)2 by Materials Project

description: Ni(NH3)6(I)10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ni(NH3)6 clusters and two I ribbons oriented in the (0, 1, 0) direction. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+1.67- atoms. There are four shorter (2.14 Å) and two longer (2.16 Å) Ni–N bond lengths. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In each I ribbon, there are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.87 Å. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three I1- atoms. The I–I bond length is 3.60 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.82 Å. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms.
DOI: 10.17188/1307586
title: Materials Data on Nb2CdO6 by Materials Project

description: CdNb2O6 is Brookite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.40 Å. Cd2+ is bonded to six O2- atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.
DOI: 10.17188/1307587
title: Materials Data on LiCu2F5 by Materials Project

description: LiCu2F5 crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.16 Å) and four longer (2.48 Å) Li–F bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–1.94 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Cu2+ atom.
DOI: 10.17188/1307588
title: Materials Data on Ca5BC4Cl3 by Materials Project

description: Ca5BC4Cl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to four equivalent C+2.50- and two equivalent Cl1- atoms. All Ca–C bond lengths are 2.84 Å. Both Ca–Cl bond lengths are 2.87 Å. In the second Ca2+ site, Ca2+ is bonded to three C+2.50- and three equivalent Cl1- atoms to form distorted edge-sharing CaC3Cl3 octahedra. There are one shorter (2.40 Å) and two longer (2.54 Å) Ca–C bond lengths. There are two shorter (2.87 Å) and one longer (2.98 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four C+2.50- and three Cl1- atoms. There are a spread of Ca–C bond distances ranging from 2.51–2.86 Å. There are one shorter (2.82 Å) and two longer (3.16 Å) Ca–Cl bond lengths. B3+ is bonded in a linear geometry to two equivalent C+2.50- atoms. Both B–C bond lengths are 1.45 Å. There are two inequivalent C+2.50- sites. In the first C+2.50- site, C+2.50- is bonded in a 5-coordinate geometry to four Ca2+ and one C+2.50- atom. The C–C bond length is 1.26 Å. In the second C+2.50- site, C+2.50- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ca2+ atoms to form distorted edge-sharing ClCa5 square pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ca2+ atoms.
DOI: 10.17188/1307590
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Gd–O bond distances ranging from 2.25–2.65 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.70 Å) Gd–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1307591
title: Materials Data on Pd4S by Materials Project

description: Pd4S crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Pd is bonded in a distorted bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.37 Å) and one longer (2.51 Å) Pd–S bond lengths. S is bonded in a 8-coordinate geometry to eight equivalent Pd atoms.
DOI: 10.17188/1307592
title: Materials Data on NiH18(IN)6 by Materials Project

description: Ni(NH3)6(I)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight I clusters and four Ni(NH3)6 clusters. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.97 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In four of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.96 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are four shorter (2.13 Å) and two longer (2.14 Å) Ni–N bond lengths. There are three inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom.
DOI: 10.17188/1307593
title: Materials Data on Cu6OF11 (SG:1) 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: 10.17188/1307594
title: Materials Data on Na2Ti2O5 by Materials Project

description: Na2Ti2O5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with five equivalent TiO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.41 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with three equivalent TiO4 tetrahedra and corners with five equivalent NaO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1307598
title: Materials Data on V4O3F5 by Materials Project

description: V4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VOF5 octahedra and edges with two equivalent VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of V–O bond distances ranging from 1.98–2.04 Å. There are two shorter (2.15 Å) and one longer (2.21 Å) V–F bond lengths. In the second V+2.75+ site, V+2.75+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. The V–O bond length is 1.88 Å. There are four shorter (2.05 Å) and one longer (2.11 Å) V–F bond lengths. In the third V+2.75+ site, V+2.75+ is bonded to two O2- and four equivalent F1- atoms to form VO2F4 octahedra that share corners with eight equivalent VO3F3 octahedra and edges with two equivalent VOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There is one shorter (1.90 Å) and one longer (1.91 Å) V–O bond length. All V–F bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three V+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+2.75+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+2.75+ atoms.
DOI: 10.17188/1307599
title: Materials Data on NaCo2O3 (SG:36) 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: 10.17188/1307600
title: Materials Data on LiCrPH2O5 by Materials Project

description: LiCrPH2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.68 Å. Cr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.54 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two H1+ atoms.
DOI: 10.17188/1307601
title: Materials Data on Li2FeO2F (SG:164) 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: 10.17188/1307602
title: Materials Data on V2OF5 (SG:1) 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: 10.17188/1307603
title: Materials Data on Co6O5F7 (SG:1) 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: 10.17188/1307604
title: Materials Data on Co3(OF2)2 (SG: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: 10.17188/1307605
title: Materials Data on Li2CuF5 by Materials Project

description: Li2CuF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Li–F bond distances ranging from 1.92–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.33 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent CuF6 octahedra, and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cu–F bond distances ranging from 1.90–1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Cu–F bond distances ranging from 1.79–2.34 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Cu3+ atom to form a mixture of distorted edge and corner-sharing FLi3Cu trigonal pyramids. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Cu3+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Cu3+ atom.
DOI: 10.17188/1307606
title: Materials Data on PH8N4Cl by Materials Project

description: (P(NH2)4)2Cl2 is alpha-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four tetraaminophosphonium molecules.
DOI: 10.17188/1307608
title: Materials Data on Te2Pd by Materials Project

description: PdTe2 is Calaverite structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PdTe2 sheet oriented in the (0, 0, 1) direction. Pd4+ is bonded to six equivalent Te2- atoms to form edge-sharing PdTe6 octahedra. All Pd–Te bond lengths are 2.74 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Pd4+ atoms.
DOI: 10.17188/1307615
title: Materials Data on Li6TeO6 by Materials Project

description: Li6(TeO6) crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Te6+ atom.
DOI: 10.17188/1307619
title: Materials Data on Al2O3 by Materials Project

description: Al2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–2.42 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Al–O bond distances ranging from 1.93–1.97 Å. In the fourth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.79–2.41 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.79–2.01 Å. In the sixth Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.78–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to five Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of edge and corner-sharing OAl4 trigonal pyramids.
DOI: 10.17188/1307621
title: Materials Data on Ba4PdO6 by Materials Project

description: Ba4PdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.65 Å. Pd4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pd–O bond lengths are 2.12 Å. O2- is bonded to five Ba2+ and one Pd4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Pd octahedra. The corner-sharing octahedra tilt angles range from 0–61°.