cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740198
title: Materials Data on NdZnGe by Materials Project

description: NdZnGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing NdZn6Ge6 cuboctahedra. All Nd–Zn bond lengths are 3.10 Å. All Nd–Ge bond lengths are 3.31 Å. In the second Nd site, Nd is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted edge and face-sharing NdZn6Ge6 cuboctahedra. All Nd–Zn bond lengths are 3.38 Å. All Nd–Ge bond lengths are 3.16 Å. Zn is bonded in a 3-coordinate geometry to six Nd and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.50 Å. Ge is bonded in a 3-coordinate geometry to six Nd and three equivalent Zn atoms.
DOI: 10.17188/1740199
title: Materials Data on Sc44Ru7 by Materials Project

description: Sc44Ru7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ru atom. There are a spread of Sc–Sc bond distances ranging from 3.23–3.43 Å. The Sc–Ru bond length is 2.77 Å. In the second Sc site, Sc is bonded in a distorted single-bond geometry to two equivalent Sc and two Ru atoms. Both Sc–Sc bond lengths are 3.12 Å. There are one shorter (2.67 Å) and one longer (3.15 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Ru atoms. There are two shorter (3.32 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.03 Å) and one longer (3.12 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Ru bond lengths are 2.98 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form distorted ScSc12 cuboctahedra that share edges with three equivalent RuSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.62 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.27 Å. All Sc–Ru bond lengths are 2.98 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are two shorter (3.17 Å) and two longer (3.26 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.32 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are one shorter (3.05 Å) and two longer (3.69 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.42 Å. In the tenth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Ru bond lengths are 2.71 Å. In the eleventh Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Ru atoms. There are one shorter (2.80 Å) and one longer (3.13 Å) Sc–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Sc atoms to form RuSc12 cuboctahedra that share corners with six RuSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the second Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the third Ru site, Ru is bonded to twelve Sc atoms to form a mixture of distorted corner and face-sharing RuSc12 cuboctahedra.
DOI: 10.17188/1740200
title: Materials Data on LaAlCu4 by Materials Project

description: LaCu4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fifteen Cu and three equivalent Al atoms. There are three shorter (3.08 Å) and twelve longer (3.34 Å) La–Cu bond lengths. All La–Al bond lengths are 3.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La, six equivalent Cu, and three equivalent Al atoms to form distorted CuLa3Al3Cu6 cuboctahedra that share corners with twelve equivalent CuLa4Al2Cu6 cuboctahedra, edges with six equivalent CuLa3Al3Cu6 cuboctahedra, and faces with twenty CuLa3Al3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. All Cu–Al bond lengths are 3.08 Å. In the second Cu site, Cu is bonded to four equivalent La, six Cu, and two equivalent Al atoms to form distorted CuLa4Al2Cu6 cuboctahedra that share corners with twenty CuLa3Al3Cu6 cuboctahedra, edges with ten equivalent CuLa4Al2Cu6 cuboctahedra, and faces with sixteen CuLa3Al3Cu6 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.68 Å) Cu–Cu bond lengths. Both Cu–Al bond lengths are 2.54 Å. Al is bonded in a 12-coordinate geometry to three equivalent La and nine Cu atoms.
DOI: 10.17188/1740201
title: Materials Data on Fe3(OF2)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: 10.17188/1740202
title: Materials Data on Co2TeCl2O3 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: 10.17188/1740203
title: Materials Data on MnZn4Se5 by Materials Project

description: MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.53 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.49 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.48–2.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Mn2+ and two Zn2+ atoms to form corner-sharing SeMn2Zn2 tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.
DOI: 10.17188/1740204
title: Materials Data on Ag(Mo3Se4)2 by Materials Project

description: AgMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.50+ 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 2.55–2.67 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.53 Å) and six longer (3.32 Å) Ag–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+2.50+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.50+ and one Ag1+ atom.
DOI: 10.17188/1740205
title: Materials Data on SrLaCoO4 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: 10.17188/1740206
title: Materials Data on La8Mn7O24 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: 10.17188/1740207
title: Materials Data on Zn2P by Materials Project

description: Zn2P is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Zn is bonded in a linear geometry to two equivalent P atoms. Both Zn–P bond lengths are 2.29 Å. P is bonded to four equivalent Zn atoms to form corner-sharing PZn4 tetrahedra.
DOI: 10.17188/1740208
title: Materials Data on Nd3BWO9 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: 10.17188/1740209
title: Materials Data on Sm2WO6 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: 10.17188/1740210
title: Materials Data on NbVW2 by Materials Project

description: NbVW2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbVW2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent W atoms. Both Nb–W bond lengths are 2.28 Å. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.26 Å. W is bonded in a linear geometry to one Nb and one V atom.
DOI: 10.17188/1740211
title: Materials Data on Li6Ni2C4SO16 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: 10.17188/1740212
title: Materials Data on Cd3Ag by Materials Project

description: AgCd3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ag is bonded to six equivalent Cd atoms to form distorted AgCd6 cuboctahedra that share corners with twenty-four CdCd12 cuboctahedra, edges with six equivalent AgCd6 cuboctahedra, edges with twelve equivalent CdCd9Ag3 cuboctahedra, and faces with two equivalent CdCd12 cuboctahedra. All Ag–Cd bond lengths are 2.95 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent AgCd6 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent AgCd6 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.11–3.18 Å. In the second Cd site, Cd is bonded to three equivalent Ag and nine Cd atoms to form distorted CdCd9Ag3 cuboctahedra that share corners with six equivalent AgCd6 cuboctahedra, corners with eighteen equivalent CdCd9Ag3 cuboctahedra, edges with six equivalent AgCd6 cuboctahedra, edges with twelve CdCd12 cuboctahedra, and faces with fourteen CdCd12 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.18 Å) Cd–Cd bond lengths.
DOI: 10.17188/1740214
title: Materials Data on Li2Mn(PO4)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: 10.17188/1740215
title: Materials Data on Li5Mn2Fe(BO3)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: 10.17188/1740216
title: Materials Data on RbY(SeO3)2 by Materials Project

description: RbY(SeO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.14 Å. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.32 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.73 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Y3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Y3+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Y3+, and one Se4+ atom.
DOI: 10.17188/1740217
title: Materials Data on MnFeSiO4 by Materials Project

description: FeMn(SiO4) is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Mn–O bond distances ranging from 2.19–2.28 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Fe–O bond distances ranging from 2.13–2.34 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mn2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1740218
title: Materials Data on Sr5(IrN3)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: 10.17188/1740219
title: Materials Data on CrNi by Materials Project

description: NiCr is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Cr–Ni bond lengths are 2.51 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Cr atoms.
DOI: 10.17188/1740220
title: Materials Data on Pm3Ho by Materials Project

description: HoPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Pm atoms to form HoPm12 cuboctahedra that share corners with four equivalent HoPm12 cuboctahedra, corners with eight equivalent PmPm8Ho4 cuboctahedra, edges with eight equivalent HoPm12 cuboctahedra, edges with sixteen equivalent PmPm8Ho4 cuboctahedra, faces with four equivalent HoPm12 cuboctahedra, and faces with fourteen PmPm8Ho4 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.63 Å) Ho–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ho and eight Pm atoms to form PmPm8Ho4 cuboctahedra that share corners with twelve equivalent PmPm8Ho4 cuboctahedra, edges with eight equivalent HoPm12 cuboctahedra, edges with sixteen PmPm8Ho4 cuboctahedra, faces with four equivalent HoPm12 cuboctahedra, and faces with fourteen PmPm8Ho4 cuboctahedra. There are four shorter (3.62 Å) and four longer (3.63 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ho and eight equivalent Pm atoms to form PmPm8Ho4 cuboctahedra that share corners with four equivalent PmPm8Ho4 cuboctahedra, corners with eight equivalent HoPm12 cuboctahedra, edges with twenty-four PmPm8Ho4 cuboctahedra, faces with six equivalent HoPm12 cuboctahedra, and faces with twelve PmPm8Ho4 cuboctahedra.
DOI: 10.17188/1740221
title: Materials Data on CaH2S2N2O9 by Materials Project

description: CaH2S2O9N2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of four ammonia molecules and one CaH2S2O9 sheet oriented in the (0, 0, 1) direction. In the CaH2S2O9 sheet, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.74 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S2+ atom.
DOI: 10.17188/1740222
title: Materials Data on Li5V3P8O29 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: 10.17188/1740223
title: Materials Data on Ti2Pb5N6 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: 10.17188/1740224
title: Materials Data on Co3B7O13F by Materials Project

description: Co3B7O13F crystallizes in the trigonal R3c space group. The structure is three-dimensional. Co2+ is bonded to four O2- and one F1- atom to form CoO4F trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CoO4F trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. The Co–F bond length is 2.18 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CoO4F trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CoO4F trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Co2+ atoms.
DOI: 10.17188/1740225
title: Materials Data on Pr(FeSb3)4 by Materials Project

description: PrFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent Sb+1.25- atoms to form PrSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Pr–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sb–Sb bond lengths.
DOI: 10.17188/1740226
title: Materials Data on Li7Mn5O12 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: 10.17188/1740227
title: Materials Data on KV2CrO7 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