cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.4770602
title: PucciDB: A LTR-retrotransposon library of Pucciniales

description: Rusts are fungi that infect plants, and specially, some important crops such as wheat and coffee. There are several rust genomes sequenced and release in databases like NCBI, but there is no deep studies in the dynamics and structures of transposable elements and in LTR-retrotransposons. Here, we created a lineage-level classified library of LTR-retrotransposons that can be used to annotate rust genomes (the complete-element version) or to classify elements detected in those genomes (using the domain version). We used 22 rust species to create this library.
DOI: 10.17188/1696577
title: Materials Data on Er(PO5)2 by Materials Project

description: Er(PO5)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.22 Å) and four longer (2.42 Å) Er–O bond lengths. P is bonded to four O atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Er and one O atom. The O–O bond length is 1.29 Å. In the second O site, O is bonded in an L-shaped geometry to two equivalent P atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Er and one P atom. In the fourth O site, O is bonded in a linear geometry to one Er and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Er and one O atom.
DOI: 10.17188/1696578
title: Materials Data on Sr8Co8O23 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: 10.17188/1696579
title: Materials Data on Ti2FeTc by Materials Project

description: Ti2TcFe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Fe atoms. All Ti–Tc bond lengths are 2.63 Å. All Ti–Fe bond lengths are 2.63 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Fe is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1696580
title: Materials Data on Cd4As2Cl3 by Materials Project

description: Cd4As2Cl3 is Clathrate-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to two As+2.50- and two equivalent Cl1- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Cd–As bond lengths. There are one shorter (2.71 Å) and one longer (2.95 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Cl1- atoms. The Cd–As bond length is 2.61 Å. All Cd–Cl bond lengths are 2.67 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Cd2+ and one As+2.50- atom to form corner-sharing AsCd3As tetrahedra. The As–As bond length is 2.43 Å. In the second As+2.50- site, As+2.50- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. Cl1- is bonded in a trigonal non-coplanar geometry to three Cd2+ atoms.
DOI: 10.17188/1696581
title: Materials Data on Fe2PtRh by Materials Project

description: Fe2RhPt is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to four equivalent Fe, four equivalent Rh, and four equivalent Pt atoms to form distorted FeFe4Pt4Rh4 cuboctahedra that share corners with twelve equivalent FeFe4Pt4Rh4 cuboctahedra, edges with eight equivalent FeFe4Pt4Rh4 cuboctahedra, edges with eight equivalent RhFe8Rh4 cuboctahedra, edges with eight equivalent PtFe8Pt4 cuboctahedra, faces with four equivalent RhFe8Rh4 cuboctahedra, faces with four equivalent PtFe8Pt4 cuboctahedra, and faces with ten equivalent FeFe4Pt4Rh4 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Rh bond lengths are 2.59 Å. All Fe–Pt bond lengths are 2.65 Å. Rh is bonded to eight equivalent Fe and four equivalent Rh atoms to form distorted RhFe8Rh4 cuboctahedra that share corners with four equivalent RhFe8Rh4 cuboctahedra, corners with eight equivalent PtFe8Pt4 cuboctahedra, edges with eight equivalent PtFe8Pt4 cuboctahedra, edges with sixteen equivalent FeFe4Pt4Rh4 cuboctahedra, faces with two equivalent PtFe8Pt4 cuboctahedra, faces with eight equivalent FeFe4Pt4Rh4 cuboctahedra, and faces with eight equivalent RhFe8Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.64 Å. Pt is bonded to eight equivalent Fe and four equivalent Pt atoms to form distorted PtFe8Pt4 cuboctahedra that share corners with four equivalent PtFe8Pt4 cuboctahedra, corners with eight equivalent RhFe8Rh4 cuboctahedra, edges with eight equivalent RhFe8Rh4 cuboctahedra, edges with sixteen equivalent FeFe4Pt4Rh4 cuboctahedra, faces with two equivalent RhFe8Rh4 cuboctahedra, faces with eight equivalent FeFe4Pt4Rh4 cuboctahedra, and faces with eight equivalent PtFe8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.64 Å.
DOI: 10.17188/1696582
title: Materials Data on Sr2PbN2 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: 10.17188/1696584
title: Materials Data on Na2TmCuCl6 by Materials Project

description: Na2TmCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent Cl1- atoms to form distorted NaCl12 cuboctahedra that share corners with twelve equivalent NaCl12 cuboctahedra, faces with six equivalent NaCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Na–Cl bond lengths are 3.60 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.58 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent NaCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to four equivalent Na1+, one Tm3+, and one Cu1+ atom.
DOI: 10.17188/1696585
title: Materials Data on MnGa6 by Materials Project

description: MnGa6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mn is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.47–2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Mn and ten Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.48–3.00 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn and nine Ga atoms. There are one shorter (2.64 Å) and four longer (2.88 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn and nine Ga atoms. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1696586
title: Materials Data on EuGe7Ir3 by Materials Project

description: EuIr3Ge7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ir and twelve equivalent Ge atoms. All Eu–Ir bond lengths are 3.24 Å. There are six shorter (3.29 Å) and six longer (3.30 Å) Eu–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.53–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a trigonal planar geometry to three equivalent Ir and six equivalent Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Eu, three equivalent Ir, and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.79–2.91 Å.
DOI: 10.17188/1696587
title: Materials Data on NbN3O8 by Materials Project

description: (NbO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two NbO8 clusters. In each NbO8 cluster, Nb5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.08 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.38 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom.
DOI: 10.17188/1696588
title: Materials Data on La2WO6 by Materials Project

description: La2WO6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.74 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three WO6 octahedra, corners with two equivalent LaO7 pentagonal bipyramids, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of La–O bond distances ranging from 2.42–2.57 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.64 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.82–2.13 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one LaO7 pentagonal bipyramid and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one W6+ atom to form distorted corner-sharing OLa3W tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the seventh O2- site, O2- is bonded to three La3+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OLa3W tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one W6+ atom.
DOI: 10.17188/1696589
title: Materials Data on Ba10LiW7O30 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: 10.17188/1696590
title: Materials Data on Ca by Materials Project

description: Ca is Indium structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of distorted face, edge, and corner-sharing CaCa12 cuboctahedra. There are eight shorter (3.81 Å) and four longer (4.17 Å) Ca–Ca bond lengths.
DOI: 10.17188/1696591
title: Materials Data on K2MoSeO6 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: 10.17188/1696592
title: Materials Data on Li3ZrN2 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: 10.17188/1696593
title: Materials Data on Ce2CoGe3 by Materials Project

description: Ce2CoGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Co and ten Ge atoms to form a mixture of edge and face-sharing CeCo2Ge10 cuboctahedra. Both Ce–Co bond lengths are 3.02 Å. There are a spread of Ce–Ge bond distances ranging from 3.18–3.33 Å. In the second Ce site, Ce is bonded to four equivalent Co and eight Ge atoms to form a mixture of edge and face-sharing CeCo4Ge8 cuboctahedra. All Ce–Co bond lengths are 3.18 Å. There are a spread of Ce–Ge bond distances ranging from 3.02–3.21 Å. Co is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. All Co–Ge bond lengths are 2.35 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ce, two equivalent Co, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Co, and two equivalent Ge atoms.
DOI: 10.17188/1696594
title: Materials Data on Y2Al3Co14 by Materials Project

description: Y2Co14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.93–3.19 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Co and six equivalent Al atoms. There are a spread of Y–Co bond distances ranging from 2.95–3.14 Å. All Y–Al bond lengths are 3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Y, ten Co, and three equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.71 Å. All Co–Al bond lengths are 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Y, eight Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.60 Å. Both Co–Al bond lengths are 2.42 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Y, seven Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.36 Å. Both Co–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to two equivalent Y and ten Co atoms.
DOI: 10.6084/m9.figshare.13663946.v2
title: SIQ Data Resources

description: reference data for software infrastructure
DOI: 10.17188/1696595
title: Materials Data on Sm3Mg2MoS8 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: 10.17188/1696596
title: Materials Data on RbCoN by Materials Project

description: RbCoN crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (2.99 Å) and one longer (3.08 Å) Rb–N bond lengths. Co2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There is two shorter (1.79 Å) and one longer (1.94 Å) Co–N bond length. N3- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent Co2+ atoms.
DOI: 10.17188/1696597
title: Materials Data on AgH by Materials Project

description: AgH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent H1- atoms to form corner-sharing AgH4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.97 Å) Ag–H bond length. H1- is bonded to four equivalent Ag1+ atoms to form corner-sharing HAg4 tetrahedra.
DOI: 10.17188/1696598
title: Materials Data on PPt3 by Materials Project

description: Pt3P crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded in a 4-coordinate geometry to four equivalent P1- atoms. All Pt–P bond lengths are 2.82 Å. In the second Pt+0.33+ site, Pt+0.33+ is bonded in a square co-planar geometry to four equivalent P1- atoms. All Pt–P bond lengths are 2.76 Å. P1- is bonded to twelve Pt+0.33+ atoms to form a mixture of edge, face, and corner-sharing PPt12 cuboctahedra.
DOI: 10.17188/1696599
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: 10.17188/1696600
title: Materials Data on AlTlFe2F2 by Materials Project

description: Fe2TlAlF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe is bonded to three equivalent Fe, one Tl, and three equivalent Al atoms to form a mixture of distorted corner and edge-sharing FeAl3TlFe3 hexagonal pyramids. There are one shorter (2.73 Å) and two longer (2.78 Å) Fe–Fe bond lengths. The Fe–Tl bond length is 3.06 Å. There are a spread of Fe–Al bond distances ranging from 2.71–2.80 Å. Tl is bonded in a 2-coordinate geometry to two equivalent Fe atoms. Al is bonded in a linear geometry to six equivalent Fe and two equivalent F atoms. Both Al–F bond lengths are 1.82 Å. F is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1696601
title: Materials Data on NaTl by Materials Project

description: NaTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na and seven Tl atoms. There are three shorter (3.46 Å) and one longer (3.55 Å) Na–Na bond lengths. There are one shorter (3.39 Å) and six longer (3.54 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.06 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Tl atoms.
DOI: 10.17188/1696603
title: Materials Data on La3Mg by Materials Project

description: MgLa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent La atoms to form MgLa12 cuboctahedra that share corners with twelve equivalent MgLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Mg4 cuboctahedra, faces with six equivalent MgLa12 cuboctahedra, and faces with twelve equivalent LaLa8Mg4 cuboctahedra. All Mg–La bond lengths are 3.62 Å. La is bonded to four equivalent Mg and eight equivalent La atoms to form LaLa8Mg4 cuboctahedra that share corners with twelve equivalent LaLa8Mg4 cuboctahedra, edges with eight equivalent MgLa12 cuboctahedra, edges with sixteen equivalent LaLa8Mg4 cuboctahedra, faces with four equivalent MgLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Mg4 cuboctahedra. All La–La bond lengths are 3.62 Å.
DOI: 10.17188/1696604
title: Materials Data on K2ZrFe(PO4)3 by Materials Project

description: K2FeZrP3O12 crystallizes in the cubic P2_13 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 nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.31 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.29 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.09 Å) Zr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1696606
title: Materials Data on KRb2ErCl6 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: 10.17188/1696607
title: Materials Data on TbNdFe4 by Materials Project

description: TbNdFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Fe atoms. All Tb–Nd bond lengths are 3.20 Å. All Tb–Fe bond lengths are 3.06 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Nd–Fe bond lengths are 3.06 Å. Fe is bonded to three equivalent Tb, three equivalent Nd, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Nd3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.61 Å.
DOI: 10.17188/1696608
title: Materials Data on Sr8PbN6 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