cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697781
title: Materials Data on Gd2AlGe6 by Materials Project

description: Gd2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Gd–Al bond lengths. There are a spread of Gd–Ge bond distances ranging from 3.09–3.36 Å. Al is bonded in a 5-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.60 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Gd, one Al, and two Ge atoms. There are one shorter (2.54 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Gd and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.53 Å.
DOI: 10.17188/1697783
title: Materials Data on CrAgO4 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: 10.17188/1697784
title: Materials Data on Nd2Bi by Materials Project

description: Nd2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Bi atoms. All Nd–Nd bond lengths are 3.29 Å. All Nd–Bi bond lengths are 3.44 Å. In the second Nd site, Nd is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing NdBi5 square pyramids. There are one shorter (3.31 Å) and four longer (3.37 Å) Nd–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1697785
title: Materials Data on KLiEr2(MoO4)4 by Materials Project

description: KLiEr2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.17 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.60 Å. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.48 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Li1+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Er3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Li1+, and one Mo6+ atom.
DOI: 10.17188/1697786
title: Materials Data on Na2Mg2Fe2Se3(SO8)3 by Materials Project

description: Na2Mg2Fe2Se3(SO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.60 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Fe–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is two shorter (1.65 Å) and two longer (1.68 Å) Se–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Se6+ atom.
DOI: 10.17188/1697787
title: Materials Data on CuPbO3 by Materials Project

description: CuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Pb–O bond lengths are 2.74 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ and four equivalent Pb4+ atoms.
DOI: 10.17188/1697789
title: Materials Data on KRb2MnF6 by Materials Project

description: Rb2KMnF6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent MnF6 octahedra. There are four shorter (3.16 Å) and eight longer (3.24 Å) Rb–F bond lengths. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.54 Å) and two longer (2.56 Å) K–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.91 Å) and two longer (2.11 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Mn3+ atom.
DOI: 10.17188/1697790
title: Materials Data on CdFe5N4 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: 10.17188/1697791
title: Materials Data on AgSbTe2 by Materials Project

description: AgSbTe2 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one AgTe sheet oriented in the (0, 0, 1) direction and one SbTe sheet oriented in the (0, 0, 1) direction. In the AgTe sheet, Ag1+ is bonded in a distorted square co-planar geometry to two equivalent Ag1+ and two equivalent Te2- atoms. Both Ag–Ag bond lengths are 3.12 Å. Both Ag–Te bond lengths are 2.89 Å. Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ atoms. In the SbTe sheet, Sb3+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Sb–Te bond lengths are 2.89 Å. Te2- is bonded in a distorted square co-planar geometry to two equivalent Sb3+ and two equivalent Te2- atoms. Both Te–Te bond lengths are 3.12 Å.
DOI: 10.17188/1697793
title: Materials Data on Cs3Sb5Se9 by Materials Project

description: Cs3Sb5Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.27 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.05 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.66 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.87–2.94 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.78–3.03 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.04 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SeCs4Sb2 octahedra. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.
DOI: 10.17188/1697794
title: Materials Data on PrZnAgAs2 by Materials Project

description: PrAgZnAs2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pr3+ is bonded to six As3- atoms to form PrAs6 octahedra that share corners with six equivalent AgAs4 tetrahedra, corners with six equivalent ZnAs4 tetrahedra, edges with six equivalent PrAs6 octahedra, edges with three equivalent AgAs4 tetrahedra, and edges with three equivalent ZnAs4 tetrahedra. There are three shorter (2.99 Å) and three longer (3.11 Å) Pr–As bond lengths. Ag1+ is bonded to four As3- atoms to form AgAs4 tetrahedra that share corners with six equivalent PrAs6 octahedra, corners with six equivalent AgAs4 tetrahedra, edges with three equivalent PrAs6 octahedra, and edges with three equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are three shorter (2.64 Å) and one longer (2.71 Å) Ag–As bond lengths. Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six equivalent PrAs6 octahedra, corners with six equivalent ZnAs4 tetrahedra, edges with three equivalent PrAs6 octahedra, and edges with three equivalent AgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are one shorter (2.64 Å) and three longer (2.66 Å) Zn–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Pr3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted AsPr3Zn3Ag pentagonal bipyramids that share corners with three equivalent AsPr3ZnAg3 pentagonal bipyramids and edges with twelve AsPr3Zn3Ag pentagonal bipyramids. In the second As3- site, As3- is bonded to three equivalent Pr3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing AsPr3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1697795
title: Materials Data on CuNiPd2 by Materials Project

description: Pd2NiCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2NiCu ribbons oriented in the (0, 1, 0) direction. Pd is bonded in a linear geometry to one Ni and one Cu atom. The Pd–Ni bond length is 2.28 Å. The Pd–Cu bond length is 2.43 Å. Ni is bonded in a linear geometry to two equivalent Pd atoms. Cu is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1697796
title: Materials Data on Cs2RbPrCl6 by Materials Project

description: Cs2RbPrCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent PrCl6 octahedra. All Cs–Cl bond lengths are 4.18 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent PrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.76 Å. Cl1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one Pr3+ atom.
DOI: 10.17188/1697797
title: Materials Data on BeFePt2 by Materials Project

description: BeFePt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeFePt2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.13 Å. Fe2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Fe–Pt bond lengths are 2.29 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Fe2+ atom.
DOI: 10.17188/1697798
title: Materials Data on Ca4CrFe3O10 by Materials Project

description: Ca4CrFe3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.06 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cr–O bond distances ranging from 2.00–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (1.99 Å) and two longer (2.16 Å) Fe–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Fe3+ atoms to form distorted corner-sharing OCa2Fe2 tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Cr3+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Cr3+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms.
DOI: 10.17188/1697799
title: Materials Data on Li2CrSiO4 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: 10.17188/1697800
title: Materials Data on Li2FeCo3O8 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: 10.17188/1697801
title: Materials Data on LiMnPO5 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: 10.17188/1697802
title: Materials Data on Sr2CdWO6 by Materials Project

description: Sr2CdWO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.98 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four WO6 octahedra, and faces with four CdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.81–3.08 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CdO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CdO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cd–O bond distances ranging from 2.22–2.28 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six WO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Cd–O bond distances ranging from 2.22–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W6+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one W6+, and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one W6+, and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one W6+, and one Cd2+ atom.
DOI: 10.17188/1697803
title: Materials Data on LiMnFeO4 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: 10.17188/1697804
title: Materials Data on CeY4Zn5 by Materials Project

description: CeY4Zn5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.14 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.11 Å) and four longer (3.13 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Zn atoms. There are four shorter (3.12 Å) and four longer (3.13 Å) Y–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.