cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692627
title: Materials Data on HgTeO3F by Materials Project

description: HgTeO3F crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one HgTeO3F sheet oriented in the (0, 1, 0) direction. Hg1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Hg–O bond lengths. Te6+ is bonded to four O2- and one F1- atom to form corner-sharing TeO4F square pyramids. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. The Te–F bond length is 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Te6+ atoms. F1- is bonded in a distorted single-bond geometry to one Te6+ atom.
DOI: 10.17188/1692628
title: Materials Data on Li7V3P8O29 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: 10.17188/1692629
title: Materials Data on BaH2(S2O3)2 by Materials Project

description: (BaH(SO3)2)2H2(S)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules, eight hydrogen sulfide molecules, and one BaH(SO3)2 framework. In the BaH(SO3)2 framework, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.68–2.77 Å. H1+ is bonded in a single-bond geometry to one Ba2+ atom. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S2+ atom.
DOI: 10.17188/1692630
title: Materials Data on Ca4Cd3Au5 by Materials Project

description: Ca4Au5Cd3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.12–3.42 Å. Both Ca–Cd bond lengths are 3.42 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to six Au and two equivalent Cd atoms. There are a spread of Ca–Au bond distances ranging from 3.09–3.60 Å. Both Ca–Cd bond lengths are 3.42 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.10–3.38 Å. The Ca–Cd bond length is 3.36 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Au and one Cd atom. There are a spread of Ca–Au bond distances ranging from 3.11–3.30 Å. The Ca–Cd bond length is 3.72 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 2.87 Å. There are two shorter (2.85 Å) and one longer (2.97 Å) Au–Cd bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to five Ca, one Au, and three Cd atoms. The Au–Au bond length is 3.00 Å. There are one shorter (2.86 Å) and two longer (2.87 Å) Au–Cd bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to five Ca and four Cd atoms. There are three shorter (2.87 Å) and one longer (2.96 Å) Au–Cd bond lengths. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five Ca, two equivalent Au, and two Cd atoms. Both Au–Au bond lengths are 2.89 Å. There are one shorter (2.84 Å) and one longer (2.95 Å) Au–Cd bond lengths. In the fifth Au site, Au is bonded to six Ca, four Au, and two equivalent Cd atoms to form distorted face-sharing AuCa6Cd2Au4 cuboctahedra. Both Au–Cd bond lengths are 3.22 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms. In the second Cd site, Cd is bonded in a 12-coordinate geometry to six Ca and six Au atoms. In the third Cd site, Cd is bonded in a 4-coordinate geometry to four Au atoms.
DOI: 10.17188/1692632
title: Materials Data on Mn12O5F19 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: 10.17188/1692633
title: Materials Data on Nb2B3 by Materials Project

description: Nb2B3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to twelve B3- atoms to form a mixture of edge and face-sharing NbB12 cuboctahedra. There are a spread of Nb–B bond distances ranging from 2.45–2.52 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Nb–B bond distances ranging from 2.38–2.59 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Nb+4.50+ and three B3- atoms. There is two shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Nb+4.50+ and three B3- atoms. Both B–B bond lengths are 1.85 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Nb+4.50+ and two equivalent B3- atoms.
DOI: 10.17188/1692634
title: Materials Data on PRhO10 by Materials Project

description: RhO6PO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and eight RhO6 clusters. In each RhO6 cluster, Rh is bonded in a distorted octahedral geometry to six O atoms. All Rh–O bond lengths are 1.93 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rh atom. In the second O site, O is bonded in a single-bond geometry to one Rh atom. In the third O site, O is bonded in a single-bond geometry to one Rh atom.
DOI: 10.17188/1692635
title: Materials Data on GdFeO3 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: 10.17188/1692636
title: Materials Data on Rb2CaSb2 by Materials Project

description: Rb2CaSb2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Rb2CaSb2 cluster. Rb1+ is bonded in a single-bond geometry to one Sb2- atom. The Rb–Sb bond length is 3.37 Å. Ca2+ is bonded in a linear geometry to two equivalent Sb2- atoms. Both Ca–Sb bond lengths are 2.94 Å. Sb2- is bonded in a linear geometry to one Rb1+ and one Ca2+ atom.
DOI: 10.17188/1692638
title: Materials Data on Co5(P3O11)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: 10.17188/1692639
title: Materials Data on K3Pt2(SO4)6 by Materials Project

description: K3Pt2(SO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.17 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.05 Å. Pt+4.50+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PtO5 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1692640
title: Materials Data on Fe6Pb(SO7)4 by Materials Project

description: Fe6Pb(SO7)4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Fe6Pb(SO7)4 sheets oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Fe–O bond distances ranging from 1.83–2.15 Å. Pb is bonded to twelve O atoms to form PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.80 Å) and six longer (2.84 Å) Pb–O bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1692641
title: Materials Data on Ir2(CN2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1692642
title: Materials Data on NiPNO5 by Materials Project

description: NiPO4NO crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two nitroxyl molecules and one NiPO4 sheet oriented in the (0, 0, 1) direction. In the NiPO4 sheet, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.
DOI: 10.17188/1692643
title: Materials Data on Mg2Sb by Materials Project

description: Mg2Sb crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mg2Sb sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.98 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sb atoms. There are two shorter (3.06 Å) and two longer (3.19 Å) Mg–Sb bond lengths. Sb is bonded in a 6-coordinate geometry to six Mg atoms.
DOI: 10.17188/1692644
title: Materials Data on Li4(FeO2)5 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: 10.17188/1692645
title: Materials Data on Tm3Ga2Ge3 by Materials Project

description: Tm3Ga2Ge3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to three equivalent Ga and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.09 Å) Tm–Ga bond lengths. There are three shorter (2.92 Å) and two longer (3.12 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded in a 2-coordinate geometry to four equivalent Ga and six Ge atoms. All Tm–Ga bond lengths are 3.10 Å. There are a spread of Tm–Ge bond distances ranging from 2.71–3.05 Å. Ga is bonded in a 8-coordinate geometry to five Tm and three equivalent Ge atoms. There are two shorter (2.64 Å) and one longer (2.75 Å) Ga–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to six Tm atoms to form corner-sharing GeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. In the second Ge site, Ge is bonded in a 8-coordinate geometry to five Tm and three equivalent Ga atoms.
DOI: 10.17188/1692646
title: Materials Data on Cd(Mo3Se4)2 by Materials Project

description: Cd1Mo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. Cd2+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.64 Å) and six longer (3.27 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Mo+2.33+ and one Cd2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.33+ and one Cd2+ atom.
DOI: 10.17188/1692647
title: Materials Data on CeMg6B by Materials Project

description: Mg6CeB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.38 Å. Both Mg–B bond lengths are 2.95 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (2.87 Å) and two longer (2.96 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one B atom. There are one shorter (3.20 Å) and one longer (3.29 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.59 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.21 Å. Ce is bonded in a distorted bent 120 degrees geometry to two equivalent Mg and two equivalent B atoms. Both Ce–B bond lengths are 2.57 Å. B is bonded in a 4-coordinate geometry to six Mg and two equivalent Ce atoms.
DOI: 10.17188/1692648
title: Materials Data on Mg2Cd by Materials Project

description: Mg2Cd crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg7Cd5 cuboctahedra, edges with eleven MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.20 Å. There are one shorter (3.07 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with nine MgMg8Cd4 cuboctahedra, edges with nine equivalent CdMg7Cd5 cuboctahedra, faces with six equivalent CdMg7Cd5 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are two shorter (3.10 Å) and two longer (3.12 Å) Mg–Cd bond lengths. Cd is bonded to seven Mg and five equivalent Cd atoms to form distorted CdMg7Cd5 cuboctahedra that share corners with six equivalent CdMg7Cd5 cuboctahedra, corners with twelve MgMg9Cd3 cuboctahedra, edges with two equivalent CdMg7Cd5 cuboctahedra, edges with sixteen MgMg9Cd3 cuboctahedra, faces with seven equivalent CdMg7Cd5 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.18–3.21 Å.
DOI: 10.17188/1692649
title: Materials Data on Dy(SiAg)2 by Materials Project

description: DyAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded to eight equivalent Si4- atoms to form DySi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent DySi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent DySi8 hexagonal bipyramids. All Dy–Si bond lengths are 3.15 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent DySi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent DySi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.60 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.29 Å.
DOI: 10.17188/1692650
title: Materials Data on SrZrO3 by Materials Project

description: SrZrO3 is Pb(Zr_(1-x)Ti_x)O3 structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.97 Å) Sr–O bond lengths. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Zr–O bond distances ranging from 2.03–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1692651
title: Materials Data on USiPbO7 by Materials Project

description: (PbSiUO6)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two oxygen molecules and one PbSiUO6 framework. In the PbSiUO6 framework, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.60 Å. Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.44 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one Si4+ atom.
DOI: 10.17188/1692652
title: Materials Data on Sr2LaMn2O7 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