cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1654356
title: Materials Data on Pr7Pt3 by Materials Project

description: Pr7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three Pt atoms. There are one shorter (2.97 Å) and two longer (2.98 Å) Pr–Pt bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (3.00 Å) and one longer (3.09 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Pt atoms. There are two shorter (2.99 Å) and one longer (3.09 Å) Pr–Pt bond lengths. In the fourth Pr site, Pr is bonded in a distorted water-like geometry to two equivalent Pt atoms. Both Pr–Pt bond lengths are 2.95 Å. In the fifth Pr site, Pr is bonded in a distorted water-like geometry to two Pt atoms. Both Pr–Pt bond lengths are 2.94 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six Pr atoms.
DOI: 10.17188/1654357
title: Materials Data on PWO5 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: 10.17188/1654358
title: Materials Data on BaMg6Ni by Materials Project

description: BaMg6Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to twelve Mg and two equivalent Ni atoms. There are a spread of Ba–Mg bond distances ranging from 3.37–4.08 Å. Both Ba–Ni bond lengths are 3.47 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one Ni atom. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Ni bond length is 2.71 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ba, six Mg, and two equivalent Ni atoms. There are four shorter (3.25 Å) and two longer (3.49 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, three Mg, and two equivalent Ni atoms. The Mg–Mg bond length is 3.40 Å. Both Mg–Ni bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Ni is bonded in a 6-coordinate geometry to two equivalent Ba and eight Mg atoms.
DOI: 10.17188/1654359
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg4Si3 sheet oriented in the (1, -1, 1) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (1.96 Å) and one longer (2.43 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.35 Å. The Mg–Si bond length is 2.17 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and one Si atom. The Mg–Mg bond length is 2.37 Å. The Mg–Si bond length is 2.73 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and two Si atoms. The Mg–Mg bond length is 2.14 Å. There are one shorter (2.48 Å) and one longer (2.55 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and one Si atom. The Mg–Si bond length is 2.97 Å. In the sixth Mg site, Mg is bonded in a bent 120 degrees geometry to two Si atoms. There is one shorter (1.77 Å) and one longer (1.92 Å) Mg–Si bond length. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and two Si atoms. There are one shorter (2.34 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to two Si atoms. There are one shorter (1.92 Å) and one longer (2.83 Å) Mg–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg atoms. In the second Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the third Si site, Si is bonded in a distorted L-shaped geometry to two Mg atoms. In the fourth Si site, Si is bonded in a distorted single-bond geometry to three Mg atoms. In the fifth Si site, Si is bonded in a 1-coordinate geometry to one Mg atom. In the sixth Si site, Si is bonded in a 1-coordinate geometry to two Mg atoms.
DOI: 10.17188/1654360
title: Materials Data on Li2Co2Si2O7 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: 10.17188/1654362
title: Materials Data on Cs2Sn(HO2)6 by Materials Project

description: Cs2Sn(HO2)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (3.10 Å) and three longer (3.35 Å) Cs–O bond lengths. Sn is bonded in an octahedral geometry to six equivalent O atoms. All Sn–O bond lengths are 2.14 Å. H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Sn and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Cs and one H atom.
DOI: 10.17188/1654363
title: Materials Data on Ta2CrSi6 by Materials Project

description: Ta2CrSi6 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ta3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.76 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.51–2.82 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to two equivalent Ta3+, three equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.78 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent Ta3+, one Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.61–2.87 Å.
DOI: 10.17188/1654365
title: Materials Data on Cr3N2 by Materials Project

description: Cr3N2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Cr3N2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.80 Å. In the second Cr2+ site, Cr2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.80 Å. N3- is bonded in a trigonal planar geometry to three Cr2+ atoms.
DOI: 10.17188/1654366
title: Materials Data on InCuTe2 by Materials Project

description: CuInTe2 is beta beryllia-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.65 Å) Cu–Te bond lengths. In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six equivalent CuTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.90 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Cu1+ and three equivalent In3+ atoms to form corner-sharing TeIn3Cu tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Cu1+ and one In3+ atom to form corner-sharing TeInCu3 tetrahedra.
DOI: 10.17188/1654367
title: Materials Data on WO3 by Materials Project

description: WO3 is High-temperature superconductor-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.87 Å) and one longer (2.00 Å) O–W bond length. In the tenth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.88 Å) and one longer (2.00 Å) O–W bond length. In the eleventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W6+ atoms.
DOI: 10.17188/1654368
title: Materials Data on NaNdMgWO6 by Materials Project

description: NaMgNdWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.03 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.69 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one W6+ atom to form distorted corner-sharing ONd2MgW tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+, one Mg2+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, two equivalent Nd3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, two equivalent Nd3+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Mg2+, one Nd3+, and one W6+ atom.
DOI: 10.17188/1654369
title: Materials Data on ZnC4(NO3)2 by Materials Project

description: ZnC3(NO2)2CO2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of four carbon dioxide molecules and one ZnC3(NO2)2 framework. In the ZnC3(NO2)2 framework, Zn2+ is bonded in an octahedral geometry to two N3- and four O2- atoms. There is one shorter (1.94 Å) and one longer (1.95 Å) Zn–N bond length. There are a spread of Zn–O bond distances ranging from 2.18–2.42 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.19 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C4+ atom.
DOI: 10.17188/1654370
title: Materials Data on HoSiPt2 by Materials Project

description: HoPt2Si crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Ho–Pt bond distances ranging from 2.99–3.17 Å. There are two shorter (2.97 Å) and one longer (3.00 Å) Ho–Si bond lengths. Pt is bonded in a 12-coordinate geometry to four equivalent Ho and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.49–2.62 Å. Si is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent Pt atoms.
DOI: 10.17188/1654371
title: Materials Data on DyPd2Pb by Materials Project

description: DyPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Dy–Pd bond lengths are 2.99 Å. All Dy–Pb bond lengths are 3.45 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Dy and eight equivalent Pd atoms.
DOI: 10.17188/1654372
title: Materials Data on Pr3NbSb5 by Materials Project

description: Pr3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Pr–Sb bond distances ranging from 3.20–3.43 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Pr3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbPr5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.14 Å.
DOI: 10.17188/1654374
title: Materials Data on K4CaU(Si2O7)2 by Materials Project

description: K4CaUSi4O14 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.21 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.39 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent UO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.33 Å) and two longer (2.38 Å) Ca–O bond lengths. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.88 Å) and four longer (2.23 Å) U–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one UO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one U6+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three K1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, one Ca2+, and one U6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one Si4+ atom.
DOI: 10.17188/1654375
title: Materials Data on NaDy(Pd3O4)2 by Materials Project

description: NaDy(Pd3O4)2 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 2.62 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Dy–O bond lengths are 2.42 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the fourth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Na1+, one Dy3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaDyPd3 trigonal bipyramids.
DOI: 10.17188/1654376
title: Materials Data on Y2ZnPb by Materials Project

description: Y2ZnPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2ZnPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Zn and one Pb atom. The Y–Zn bond length is 3.18 Å. The Y–Pb bond length is 2.84 Å. Zn is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1654377
title: Materials Data on AlO2 by Materials Project

description: AlO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al is bonded to five O atoms to form distorted corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.81–1.89 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Al atoms. In the second O site, O is bonded in a linear geometry to two equivalent Al atoms.
DOI: 10.17188/1654378
title: Materials Data on LiVSiO4 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: 10.17188/1654379
title: Materials Data on La2Os2I by Materials Project

description: La2Os2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La+2.50+ is bonded in a 9-coordinate geometry to six equivalent Os2- and three equivalent I1- atoms. There are three shorter (3.12 Å) and three longer (3.25 Å) La–Os bond lengths. All La–I bond lengths are 3.58 Å. Os2- is bonded in a 9-coordinate geometry to six equivalent La+2.50+ and three equivalent Os2- atoms. All Os–Os bond lengths are 2.52 Å. I1- is bonded in a 6-coordinate geometry to six equivalent La+2.50+ atoms.
DOI: 10.17188/1654380
title: Materials Data on Ba2TaCu2Pb2ClO8 by Materials Project

description: Ba2TaCu2Pb2O8Cl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.83–3.17 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.00 Å) and one longer (2.48 Å) Cu–O bond lengths. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pb–O bond lengths. There are one shorter (3.40 Å) and three longer (3.41 Å) Pb–Cl bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Cu2+, and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. Cl1- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.
DOI: 10.17188/1654382
title: Materials Data on Na4Li3(FeO4)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