cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282404
title: Materials Data on La3U2O10 by Materials Project

description: U2La3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U+5.50+ sites. In the first U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.43 Å. In the second U+5.50+ site, U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.44 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.57 Å. In the fourth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form distorted OLaU3 tetrahedra that share corners with sixteen OLa3U tetrahedra and edges with six OLaU3 tetrahedra. In the second O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form distorted OLa3U tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra. In the third O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2U2 tetrahedra. In the fourth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the fifth O2- site, O2- is bonded to two U+5.50+ and two La3+ atoms to form distorted OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the sixth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the seventh O2- site, O2- is bonded to three U+5.50+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaU3 tetrahedra. In the eighth O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra. In the ninth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa2U2 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent U+5.50+ and two La3+ atoms to form OLa2U2 tetrahedra that share corners with sixteen OLaU3 tetrahedra and edges with six OLa3U tetrahedra.
DOI: 10.17188/1282405
title: Materials Data on Rb3P11 by Materials Project

description: Rb3P11 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Rb3P11 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.66–3.87 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven P+0.27- atoms. There are a spread of Rb–P bond distances ranging from 3.28–3.42 Å. In the third Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three equivalent P+0.27- atoms. All Rb–P bond lengths are 3.20 Å. There are eleven inequivalent P+0.27- sites. In the first P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. There are one shorter (2.26 Å) and three longer (2.42 Å) P–P bond lengths. In the second P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 trigonal pyramids. The P–P bond length is 2.24 Å. In the third P+0.27- site, P+0.27- is bonded to four P+0.27- atoms to form corner-sharing PP4 tetrahedra. All P–P bond lengths are 2.47 Å. In the fourth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent P+0.27- atoms. All P–P bond lengths are 2.43 Å. In the fifth P+0.27- site, P+0.27- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent P+0.27- atoms. In the sixth P+0.27- site, P+0.27- is bonded in a 4-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. The P–P bond length is 2.22 Å. In the seventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. All P–P bond lengths are 2.50 Å. In the eighth P+0.27- site, P+0.27- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P+0.27- atoms. In the ninth P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. There are one shorter (2.16 Å) and three longer (2.69 Å) P–P bond lengths. In the tenth P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to three equivalent Rb1+ and four P+0.27- atoms. All P–P bond lengths are 2.61 Å. In the eleventh P+0.27- site, P+0.27- is bonded in a 7-coordinate geometry to one Rb1+ and six P+0.27- atoms.
DOI: 10.17188/1282406
title: Materials Data on Fe(NiS2)2 (SG:74) 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: 10.17188/1282407
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ag3SI sheet oriented in the (1, 1, -1) direction. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.08 Å. The Ag–S bond length is 1.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.61 Å. There are one shorter (2.85 Å) and one longer (3.35 Å) Ag–I bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two S2- and one I1- atom. There are one shorter (2.79 Å) and one longer (2.80 Å) Ag–S bond lengths. The Ag–I bond length is 2.71 Å. In the fourth Ag1+ site, Ag1+ is bonded in a single-bond geometry to one Ag1+ and one S2- atom. The Ag–Ag bond length is 2.01 Å. The Ag–S bond length is 1.17 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, one S2-, and two I1- atoms. The Ag–S bond length is 2.57 Å. There are one shorter (2.86 Å) and one longer (3.34 Å) Ag–I bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one I1- atom. The Ag–I bond length is 2.15 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three Ag1+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three Ag1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ag1+ atoms.
DOI: 10.17188/1282408
title: Materials Data on Li7VAs4 by Materials Project

description: Li7VAs4 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent VAs4 tetrahedra, corners with twelve LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.66–2.74 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra, edges with two equivalent VAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent VAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one VAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.55–2.71 Å. In the fourth Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent VAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, an edgeedge with one VAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.57–2.69 Å. V5+ is bonded to four As3- atoms to form VAs4 tetrahedra that share corners with sixteen LiAs4 tetrahedra and edges with six LiAs4 tetrahedra. All V–As bond lengths are 2.38 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one V5+ atom.
DOI: 10.17188/1282411
title: Materials Data on Cr(FeSe2)2 by Materials Project

description: Cr(FeSe2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cr3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cr–Se bond distances ranging from 2.45–2.51 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.36–2.50 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a distorted pentagonal planar geometry to five Se2- atoms. There are a spread of Fe–Se bond distances ranging from 2.35–2.57 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cr3+ and two Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded to one Cr3+ and three Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing SeCrFe3 tetrahedra.
DOI: 10.17188/1282412
title: Materials Data on NbO2F by Materials Project

description: NbO2F is High-temperature superconductor-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- and two F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is three shorter (1.94 Å) and one longer (2.01 Å) Nb–O bond length. There are one shorter (1.99 Å) and one longer (2.10 Å) Nb–F bond lengths. In the second Nb5+ site, Nb5+ is bonded to four O2- and two equivalent F1- atoms to form distorted corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is two shorter (1.86 Å) and two longer (1.97 Å) Nb–O bond length. Both Nb–F bond lengths are 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two Nb5+ atoms.
DOI: 10.17188/1282434
title: Materials Data on Ce2Dy2O7 by Materials Project

description: Dy2Ce2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.36 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.28 Å) and four longer (2.35 Å) Dy–O bond lengths. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.63 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with five OCeDy3 tetrahedra. In the second O2- site, O2- is bonded to three Dy3+ and one Ce4+ atom to form a mixture of distorted edge and corner-sharing OCeDy3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ce4+ atoms to form OCe2Dy2 tetrahedra that share corners with fourteen OCeDy3 tetrahedra and edges with five OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce4+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Dy3+ and three Ce4+ atoms to form OCe3Dy tetrahedra that share corners with fourteen OCe2Dy2 tetrahedra and edges with six OCeDy3 tetrahedra.
DOI: 10.17188/1282436
title: Materials Data on NdVSb3 by Materials Project

description: NdVSb3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 10-coordinate geometry to ten Sb+2.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.16–3.62 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. In the second V5+ site, V5+ is bonded to five Sb+2.67- atoms to form a mixture of distorted edge and corner-sharing VSb5 trigonal bipyramids. There are a spread of V–Sb bond distances ranging from 2.71–2.78 Å. There are four inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom. In the second Sb+2.67- site, Sb+2.67- is bonded in a 1-coordinate geometry to four equivalent Nd3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four V5+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one V5+ atom.
DOI: 10.17188/1282438
title: Materials Data on Fe2RhS4 by Materials Project

description: Fe2RhS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.17 Å) and two longer (2.21 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent RhS6 octahedra. There are two shorter (2.27 Å) and four longer (2.30 Å) Fe–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent RhS6 octahedra, and edges with four equivalent FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.50+ and two equivalent Rh3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Rh3+ atom.
DOI: 10.17188/1282439
title: Materials Data on Ba2CaOsO6 by Materials Project

description: Ba2CaOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent OsO6 octahedra. All Ba–O bond lengths are 2.99 Å. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.28 Å. Os6+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.94 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one Os6+ atom.
DOI: 10.17188/1282440
title: Materials Data on LaPd3 by Materials Project

description: LaPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Pd atoms to form a mixture of corner and face-sharing LaPd12 cuboctahedra. All La–Pd bond lengths are 3.00 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms.
DOI: 10.17188/1282442
title: Materials Data on NaLa(PO3)4 by Materials Project

description: NaLa(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one La3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one P5+ atom.
DOI: 10.17188/1282443
title: Materials Data on Ru4Pb4O13 by Materials Project

description: Ru4Pb4O13 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–45°. All Ru–O bond lengths are 1.98 Å. Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three equivalent PbO7 hexagonal pyramids, edges with three equivalent PbO7 hexagonal pyramids, and edges with six equivalent RuO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru+4.50+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Pb2+ atoms.
DOI: 10.17188/1282444
title: Materials Data on P by Materials Project

description: P is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four phosphane molecules. P is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1282445
title: Materials Data on Rb2CrCl4 (SG:64) 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: 10.17188/1282446
title: Materials Data on Li2PbO3 by Materials Project

description: Li2PbO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.43 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.20 Å) Li–O bond lengths. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.63 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.14–2.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and three Pb4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and two Pb4+ atoms.