cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686547
title: Materials Data on Rb3(MoO3)10 by Materials Project

description: Rb3(MoO3)10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.40 Å. In the second 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 2.86–3.05 Å. There are three inequivalent Mo+5.70+ sites. In the first Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the second Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the third Mo+5.70+ site, Mo+5.70+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.41 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.70+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+5.70+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the sixth O2- site, O2- is bonded to one Rb1+ and three Mo+5.70+ atoms to form distorted corner-sharing ORbMo3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo+5.70+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+5.70+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Mo+5.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo+5.70+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo+5.70+ atom.
DOI: 10.17188/1686548
title: Materials Data on Ca3MnO4 by Materials Project

description: Ca3MnO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–O bond distances ranging from 2.36–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. All Ca–O bond lengths are 2.39 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.34 Å) and two longer (2.36 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1686550
title: Materials Data on AmO3 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: 10.17188/1686551
title: Materials Data on VReO4 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: 10.17188/1686553
title: Materials Data on Sc2GaNi by Materials Project

description: Sc2NiGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2NiGa ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ni and one Ga atom. The Sc–Ni bond length is 2.23 Å. The Sc–Ga bond length is 2.74 Å. Ni is bonded in a linear geometry to two equivalent Sc atoms. Ga is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1686554
title: Materials Data on Na10FeP4H3(O4F)4 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: 10.17188/1686555
title: Materials Data on SrMn7O12 by Materials Project

description: SrMn7O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Sr–O bond lengths are 2.71 Å. There are two inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Mn+3.14+ atoms.
DOI: 10.17188/1686556
title: Materials Data on NaLaScSbO6 by Materials Project

description: NaLaScSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. La3+ is bonded in a 9-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.53 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sc–O bond distances ranging from 2.09–2.15 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Sb–O bond distances ranging from 2.00–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Sc3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one Sc3+, and one Sb5+ atom.
DOI: 10.17188/1686557
title: Materials Data on Be2TcPt by Materials Project

description: Be2TcPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2TcPt ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Tc and one Pt atom. The Be–Tc bond length is 2.27 Å. The Be–Pt bond length is 2.07 Å. Tc is bonded in a linear geometry to two equivalent Be atoms. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1686558
title: Materials Data on MgCr by Materials Project

description: MgCr is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Cr atoms. All Mg–Cr bond lengths are 2.92 Å. Cr is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1686559
title: Materials Data on Ni6Ge2P by Materials Project

description: Ni6Ge2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ge and two equivalent P atoms. Both Ni–Ge bond lengths are 2.35 Å. Both Ni–P bond lengths are 2.23 Å. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Ge and one P atom. All Ni–Ge bond lengths are 2.49 Å. The Ni–P bond length is 2.40 Å. Ge is bonded in a 9-coordinate geometry to nine Ni atoms. P is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1686561
title: Materials Data on Dy7Co6Sn23 by Materials Project

description: Dy7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Dy–Co bond lengths are 3.44 Å. There are six shorter (3.37 Å) and six longer (3.39 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 3.18 Å. There are a spread of Dy–Sn bond distances ranging from 3.09–3.42 Å. Co is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.80 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Dy, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Dy, one Co, and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Dy and one Sn atom. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, two equivalent Co, and two Sn atoms.
DOI: 10.17188/1686562
title: Materials Data on LiNiOF2 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: 10.17188/1686563
title: Materials Data on Ba2CdMoO6 by Materials Project

description: Ba2MoCdO6 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 MoO6 octahedra, and faces with four equivalent CdO6 octahedra. All Ba–O bond lengths are 3.00 Å. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent CdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.95 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–O bond lengths are 2.29 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Mo6+, and one Cd2+ atom.
DOI: 10.17188/1686564
title: Materials Data on Li2MgGeO4 by Materials Project

description: Li2MgGeO4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Mg–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one Ge4+ atom to form corner-sharing OLi2MgGe tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one Ge4+ atom to form corner-sharing OLi2MgGe tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Mg2+, and one Ge4+ atom to form corner-sharing OLi2MgGe tetrahedra.
DOI: 10.17188/1686565
title: Materials Data on NaTb(SiO3)2 by Materials Project

description: NaTb(SiO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaTb(SiO3)2 sheet oriented in the (1, 1, -1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4+ and two equivalent O2- atoms. Both Na–Si bond lengths are 2.16 Å. Both Na–O bond lengths are 1.87 Å. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 1.51 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Tb–O bond lengths are 2.24 Å. In the second Tb3+ site, Tb3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tb–O bond distances ranging from 1.82–2.23 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 0.99–1.86 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.57–2.02 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.50–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Tb3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ atom.
DOI: 10.17188/1686566
title: Materials Data on Li2V3CuO8 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: 10.17188/1686567
title: Materials Data on La3Ga5SiO14 by Materials Project

description: La3Ga5SiO14 is Esseneite-like structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.97 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.84–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.86 Å) Ga–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, one Ga3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms.
DOI: 10.17188/1686568
title: Materials Data on Mg2V3O8 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: 10.17188/1686570
title: Materials Data on PrSmCo17 by Materials Project

description: SmPrCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 3.00–3.23 Å. Pr is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Pr–Co bond distances ranging from 3.00–3.26 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to one Sm, one Pr, and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.65 Å. In the second Co site, Co is bonded to two equivalent Sm, one Pr, and nine Co atoms to form CoPrSm2Co9 cuboctahedra that share corners with fifteen CoPrSm2Co9 cuboctahedra, edges with eight CoPrSmCo10 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.58 Å. In the third Co site, Co is bonded to one Sm, two equivalent Pr, and nine Co atoms to form CoPr2SmCo9 cuboctahedra that share corners with fifteen CoPrSm2Co9 cuboctahedra, edges with eight CoPrSmCo10 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are two shorter (2.41 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Sm, one Pr, and ten Co atoms to form CoPrSmCo10 cuboctahedra that share corners with fourteen CoPrSmCo10 cuboctahedra, edges with six CoPrSm2Co9 cuboctahedra, and faces with ten CoPrSm2Co9 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Pr and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.
DOI: 10.17188/1686571
title: Materials Data on Sr2CrOsO6 by Materials Project

description: Sr2CrOsO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent OsO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.88 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 2.00 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Os–O bond lengths are 1.97 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Cr3+, and one Os5+ atom.
DOI: 10.17188/1686572
title: Materials Data on AlTe(WO4)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: 10.17188/1686573
title: Materials Data on Pb2Br2F by Materials Project

description: Pb2Br2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Pb2Br2F cluster. Pb is bonded in a linear geometry to one Br and one F atom. The Pb–Br bond length is 2.65 Å. The Pb–F bond length is 2.43 Å. Br is bonded in a single-bond geometry to one Pb atom. F is bonded in a linear geometry to two equivalent Pb atoms.
DOI: 10.17188/1686574
title: Materials Data on H16AuC12S2N3O4 by Materials Project

description: Au(CS)2(CNH2)2N(CH3)4(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight formaldehyde molecules, four methylamine molecules, two tetramethylammonium molecules, and two Au(CS)2 clusters. In each Au(CS)2 cluster, Au1- is bonded in a linear geometry to two S2- atoms. Both Au–S bond lengths are 2.30 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Au1- and one C+0.50+ atom.
DOI: 10.17188/1686575
title: Materials Data on Li3FePCO7 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