cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1281175
title: Materials Data on K2PtS15 by Materials Project

description: K2PtS15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.31–3.70 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.22–3.90 Å. Pt4+ is bonded in an octahedral geometry to six S+0.40- atoms. There are a spread of Pt–S bond distances ranging from 2.42–2.44 Å. There are fifteen inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to one K1+, one Pt4+, and one S+0.40- atom. The S–S bond length is 2.03 Å. In the second S+0.40- site, S+0.40- is bonded in a 2-coordinate geometry to one K1+ and two S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.11 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.11 Å. In the fourth S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the fifth S+0.40- site, S+0.40- is bonded in a 4-coordinate geometry to two equivalent K1+ and two S+0.40- atoms. In the sixth S+0.40- site, S+0.40- is bonded in a trigonal non-coplanar geometry to one K1+ and two S+0.40- atoms. There are one shorter (2.04 Å) and one longer (2.10 Å) S–S bond lengths. In the seventh S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.08 Å. In the eighth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+ and two S+0.40- atoms. Both S–S bond lengths are 2.09 Å. In the ninth S+0.40- site, S+0.40- is bonded in a distorted trigonal planar geometry to one K1+ and two S+0.40- atoms. The S–S bond length is 2.04 Å. In the tenth S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the eleventh S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to one K1+, one Pt4+, and one S+0.40- atom. In the twelfth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two S+0.40- atoms. The S–S bond length is 2.03 Å. In the thirteenth S+0.40- site, S+0.40- is bonded in a distorted trigonal planar geometry to one K1+, one Pt4+, and one S+0.40- atom. In the fourteenth S+0.40- site, S+0.40- is bonded in a 3-coordinate geometry to two equivalent K1+, one Pt4+, and one S+0.40- atom. The S–S bond length is 2.03 Å. In the fifteenth S+0.40- site, S+0.40- is bonded in a distorted water-like geometry to two S+0.40- atoms.
DOI: 10.17188/1281176
title: Materials Data on Ba2Fe6O11 by Materials Project

description: Ba2Fe6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.37 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four FeO6 octahedra. There are four shorter (2.05 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO4 tetrahedra and edges with four equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with eight equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) Fe–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe3+ atoms. In the second O2- site, O2- is bonded to two Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 tetrahedra that share corners with four equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Fe3+ atoms to form distorted OBaFe3 trigonal pyramids that share corners with two equivalent OBa2Fe2 tetrahedra and a cornercorner with one OBaFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe3+ atoms.
DOI: 10.17188/1281177
title: Materials Data on Re(SeCl6)2 by Materials Project

description: Re(SeCl6)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Re4+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Re–Cl bond lengths. Se4+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.97 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re4+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re4+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1281178
title: Materials Data on Na3Li3In2F12 by Materials Project

description: Na3In2Li3F12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.46 Å) and four longer (2.59 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent InF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–F bond lengths are 1.89 Å. In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All In–F bond lengths are 2.11 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one In3+ atom.
DOI: 10.17188/1281179
title: Materials Data on Bi2Ru3(CO)9 by Materials Project

description: (Ru)3(Bi)2(CO)9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight bismuth molecules, thirty-six formaldehyde molecules, and twelve ruthenium molecules.
DOI: 10.17188/1281180
title: Materials Data on CuMoO4 (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: 10.17188/1281182
title: Materials Data on CsVP2O7 (SG:14) 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: 10.17188/1281183
title: Materials Data on Rb2V(PO4)2 by Materials Project

description: Rb2V(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.32 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.38 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.66 Å) and four longer (1.98 Å) V–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one V4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one V4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two equivalent P5+ atoms.
DOI: 10.17188/1281185
title: Materials Data on Re2SnC10(ClO5)2 by Materials Project

description: ReCl2ReCO2SnC(CO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 7440-31-5 molecules, four dichlororhenium molecules, thirty-two formaldehyde molecules, four methane molecules, and four ReCO2 clusters. In each ReCO2 cluster, Re5+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.74 Å) and one longer (2.29 Å) Re–O bond lengths. C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re5+ and one C+0.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.
DOI: 10.17188/1281187
title: Materials Data on Cs2NaAlF6 by Materials Project

description: Cs2NaAlF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent AlF6 octahedra, and faces with four equivalent NaF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cs–F bond distances ranging from 3.19–3.39 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 pentagonal pyramids, faces with seven CsF12 cuboctahedra, faces with four AlF6 octahedra, and faces with three equivalent NaF6 pentagonal pyramids. There are a spread of Cs–F bond distances ranging from 3.12–3.22 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent AlF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one AlF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.34 Å) and three longer (2.39 Å) Na–F bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 pentagonal pyramids. All Al–F bond lengths are 1.85 Å. In the second Al3+ site, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 pentagonal pyramids and faces with eight CsF12 cuboctahedra. All Al–F bond lengths are 1.86 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four Cs1+, one Na1+, and one Al3+ atom.
DOI: 10.17188/1281188
title: Materials Data on UNi7(BO4)4 (SG:58) 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: 10.17188/1281189
title: Materials Data on BiRu2(CO)6 by Materials Project

description: (Ru(CO)3)2Bi crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bismuth molecules and eight Ru(CO)3 clusters. In each Ru(CO)3 cluster, Ru+4.50+ is bonded in a distorted T-shaped geometry to three C atoms. There is one shorter (1.88 Å) and two longer (1.91 Å) Ru–C bond length. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C site, C is bonded in a distorted linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Ru+4.50+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1281200
title: Materials Data on Tl2Zn(CN)4 by Materials Project

description: Zn(Tl(CN)2)2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of one Tl(CN)2 framework and sixty-four zinc molecules. In the Tl(CN)2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six N3- atoms to form edge-sharing TlN6 octahedra. There are three shorter (2.94 Å) and three longer (2.99 Å) Tl–N bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.86–3.36 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.
DOI: 10.17188/1281201
title: Materials Data on K11LiMn4O16 (SG:121) 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: 10.17188/1281202
title: Materials Data on Cs2Mn(PO3)4 (SG:14) 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: 10.17188/1281205
title: Materials Data on Mo2Cl8O by Materials Project

description: Mo2OCl8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Mo2OCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one O2- and five Cl1- atoms to form corner-sharing MoCl5O octahedra. The corner-sharing octahedral tilt angles are 52°. The Mo–O bond length is 2.19 Å. There are a spread of Mo–Cl bond distances ranging from 2.28–2.61 Å. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.76 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.73 Å. O2- is bonded in a linear geometry to two Mo5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mo5+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mo5+ atoms.
DOI: 10.17188/1281206
title: Materials Data on Se2S(NCl)2 by Materials Project

description: Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.
DOI: 10.17188/1281207
title: Materials Data on Mn(GaTe2)2 by Materials Project

description: MnGa2Te4 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with four equivalent MnTe6 octahedra, corners with five GaTe4 tetrahedra, edges with two equivalent MnTe6 octahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–Te bond distances ranging from 2.88–2.96 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with three equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent MnTe6 octahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Ga–Te bond distances ranging from 2.65–2.69 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two equivalent MnTe6 octahedra, corners with three GaTe4 tetrahedra, and edges with two equivalent GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ga–Te bond distances ranging from 2.68–2.72 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form distorted corner-sharing TeMn2Ga2 tetrahedra. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn2+ and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ga3+ atoms.
DOI: 10.17188/1281211
title: Materials Data on Ru4C14O13 by Materials Project

description: (Ru)4C(CO)13 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-six formaldehyde molecules, two medicinal charcoal molecules, and eight rutenio molecules.
DOI: 10.17188/1281215
title: Materials Data on NaLu(Pd3O4)2 by Materials Project

description: LuNaPd6O8 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.66 Å. Lu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Lu–O bond lengths are 2.38 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Na1+, one Lu3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaLuPd3 trigonal bipyramids.
DOI: 10.17188/1281216
title: Materials Data on Ba4Yb(CuO3)3 by Materials Project

description: Ba4Yb(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.88 Å) and six longer (2.89 Å) Ba–O bond lengths. Yb3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Yb–O bond lengths are 2.26 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.04 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Cu+2.33+ atom.