cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742035
title: Materials Data on Ca(ReO5)2 by Materials Project

description: Ca(ReO5)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.81 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.73 Å) and three longer (1.76 Å) Re–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Re atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Ca atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Re atom. In the fifth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the sixth O site, O is bonded in a linear geometry to one Ca and one Re atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Re atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Re atom.
DOI: 10.17188/1742037
title: Materials Data on Ag(OsO3)2 by Materials Project

description: Ag(OsO3)2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.87–1.96 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of Os–O bond distances ranging from 1.89–1.97 Å. Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Os+5.50+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Os+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Os+5.50+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Os+5.50+ and one Ag1+ atom.
DOI: 10.17188/1742038
title: Materials Data on LiPO4 by Materials Project

description: LiPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.45 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Li and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Li atom.
DOI: 10.17188/1742039
title: Materials Data on ZrAlTc2 by Materials Project

description: ZrTc2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrTc2Al ribbons oriented in the (1, 0, 0) direction. Zr3+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both Zr–Tc bond lengths are 2.33 Å. Tc3- is bonded in a linear geometry to one Zr3+ and one Al3+ atom. The Tc–Al bond length is 2.51 Å. Al3+ is bonded in a linear geometry to two equivalent Tc3- atoms.
DOI: 10.17188/1742040
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. There are two shorter (3.07 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.35–3.63 Å. In the second Mg site, Mg is bonded to four Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with three equivalent MgCe8Mg4 cuboctahedra, edges with fifteen CeCe9Mg3 cuboctahedra, faces with five MgCe8Mg4 cuboctahedra, and faces with fifteen CeCe9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.53 Å. There are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight CeCe7Mg5 cuboctahedra, edges with ten MgCe8Mg4 cuboctahedra, faces with seven MgCe8Mg4 cuboctahedra, and faces with thirteen CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.71 Å. In the second Ce site, Ce is bonded to five Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eight MgCe8Mg4 cuboctahedra, edges with ten CeCe9Mg3 cuboctahedra, faces with eight MgCe8Mg4 cuboctahedra, and faces with twelve CeCe9Mg3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.10–3.60 Å. In the third Ce site, Ce is bonded to four Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with nine MgCe8Mg4 cuboctahedra, and faces with eleven CeCe9Mg3 cuboctahedra. There are two shorter (3.12 Å) and two longer (3.21 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent CeCe8Mg4 cuboctahedra, corners with twelve MgCe8Mg4 cuboctahedra, edges with six MgCe8Mg4 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. Both Ce–Ce bond lengths are 3.21 Å.
DOI: 10.17188/1742041
title: Materials Data on BaInGe by Materials Project

description: BaInGe crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ba is bonded to six equivalent In and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing BaIn6Ge6 cuboctahedra. There are three shorter (3.63 Å) and three longer (3.83 Å) Ba–In bond lengths. There are three shorter (3.56 Å) and three longer (3.90 Å) Ba–Ge bond lengths. In is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent Ge atoms. All In–Ge bond lengths are 2.75 Å. Ge is bonded in a 3-coordinate geometry to six equivalent Ba and three equivalent In atoms.
DOI: 10.17188/1742042
title: Materials Data on Li6V3P8O29 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: 10.17188/1742043
title: Materials Data on MnCr4CoS8 by Materials Project

description: Cr4MnCoS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent MnS4 tetrahedra, corners with three equivalent CoS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.42 Å) Cr–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–S bond lengths are 2.35 Å. Co2+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Co2+ atom. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.
DOI: 10.17188/1742090
title: Materials Data on RbCrO2 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: 10.17188/1742091
title: Materials Data on LuPaRe2 by Materials Project

description: PaLuRe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Pa–Re bond lengths are 2.96 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Re atoms. All Lu–Re bond lengths are 2.96 Å. Re is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Lu atoms.
DOI: 10.17188/1742092
title: Materials Data on CsCN 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: 10.17188/1742093
title: Materials Data on Ti2Nb2Sb3O14 by Materials Project

description: Ti2Nb2Sb3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.34 Å. Nb+4.50+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.15 Å. There are two inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.27 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.25 Å) Sb–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb+4.50+ and two equivalent Sb+3.67+ atoms.
DOI: 10.17188/1742094
title: Materials Data on Mg(ZnSb)2 by Materials Project

description: Mg(ZnSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve equivalent ZnSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent ZnSb4 tetrahedra. All Mg–Sb bond lengths are 3.05 Å. Zn2+ is bonded to four equivalent Sb3- atoms to form ZnSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent ZnSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are three shorter (2.74 Å) and one longer (2.80 Å) Zn–Sb bond lengths. Sb3- is bonded to three equivalent Mg2+ and four equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing SbMg3Zn4 pentagonal bipyramids.
DOI: 10.17188/1742096
title: Materials Data on BaRe3Se4O7 by Materials Project

description: BaRe3Se4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.01 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.47–2.64 Å. The Re–O bond length is 1.84 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.50–2.53 Å. The Re–O bond length is 1.76 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.52 Å) and one longer (2.62 Å) Re–Se bond lengths. The Re–O bond length is 1.78 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.99 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+6.67+ and two O2- atoms. There are one shorter (3.14 Å) and one longer (3.39 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.73 Å) and one longer (3.26 Å) Se–O bond lengths. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The Se–O bond length is 2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Re+6.67+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one Re+6.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Re+6.67+, and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+, one Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Se2- and one O2- atom. The O–O bond length is 1.26 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Se2-, and one O2- atom.
DOI: 10.17188/1742097
title: Materials Data on Li4AlCr3O8 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: 10.17188/1742098
title: Materials Data on CePrHg2 by Materials Project

description: PrCeHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.33 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ce–Hg bond lengths are 3.33 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ce atoms.
DOI: 10.17188/1742099
title: Materials Data on DyNbO4 by Materials Project

description: DyNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.36–2.39 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Nb5+ atom.
DOI: 10.17188/1742101
title: Materials Data on Rb2Mo(SO)2 by Materials Project

description: Rb2Mo(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six S2- and two O2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.86 Å. There are one shorter (2.95 Å) and one longer (3.08 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to five S2- and four O2- atoms. There are a spread of Rb–S bond distances ranging from 3.38–3.97 Å. There are a spread of Rb–O bond distances ranging from 2.94–3.36 Å. Mo6+ is bonded in a tetrahedral geometry to two S2- and two O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Mo–S bond lengths. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Rb1+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing SRb5Mo octahedra. The corner-sharing octahedra tilt angles range from 10–40°. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Mo6+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and one Mo6+ atom.
DOI: 10.18112/openneuro.ds003465.v1.0.2
title: DMCC55B
DOI: 10.17188/1742102
title: Materials Data on RbV(PO4)2 by Materials Project

description: RbV(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.23 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.93 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of P–O bond distances ranging from 1.49–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom.
DOI: 10.17188/1742103
title: Materials Data on NpZn(OF2)3 by Materials Project

description: NpZn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Np sites. In the first Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.05–2.16 Å. In the second Np site, Np is bonded to one O and six F atoms to form distorted NpOF6 pentagonal bipyramids that share corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. The Np–O bond length is 1.81 Å. There are a spread of Np–F bond distances ranging from 2.06–2.18 Å. Zn is bonded to two O and four F atoms to form distorted ZnO2F4 octahedra that share corners with four NpOF6 pentagonal bipyramids. Both Zn–O bond lengths are 1.88 Å. There are a spread of Zn–F bond distances ranging from 2.10–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a single-bond geometry to one Zn atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Np and one Zn atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom. In the fourth F site, F is bonded in a single-bond geometry to one Np atom. In the fifth F site, F is bonded in a single-bond geometry to one Np atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Np and one Zn atom.
DOI: 10.17188/1742104
title: Materials Data on Na4Fe2C4SO16 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