cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745411
title: Materials Data on Ba3TiFe2O9 by Materials Project

description: Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TiO6 octahedra, and faces with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ba–O bond distances ranging from 2.80–3.04 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–2.91 Å. Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.89 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is three shorter (1.91 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent FeO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are three shorter (2.05 Å) and three longer (2.07 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the second O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Ti, and one Fe atom.
DOI: 10.17188/1745412
title: Materials Data on Rb2RuNCl5O3 by Materials Project

description: Rb2RuO2Cl5NO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitroxyl molecules and one Rb2RuO2Cl5 framework. In the Rb2RuO2Cl5 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to one O2- and eight Cl1- atoms. The Rb–O bond length is 3.09 Å. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Rb–O bond length is 2.95 Å. There are a spread of Rb–Cl bond distances ranging from 3.20–3.75 Å. Ru4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.37–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ru4+ and two equivalent Cl1- atoms. There are one shorter (3.26 Å) and one longer (3.34 Å) O–Cl bond lengths. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two Rb1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Rb1+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Ru4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Ru4+ atom.
DOI: 10.17188/1745413
title: Materials Data on GaN 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: 10.17188/1745414
title: Materials Data on POsSe by Materials Project

description: OsPSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Os5+ is bonded to three equivalent P3- and three equivalent Se2- atoms to form OsP3Se3 octahedra that share corners with eight equivalent OsP3Se3 octahedra, corners with three equivalent POs3Se tetrahedra, corners with three equivalent SePOs3 tetrahedra, and edges with two equivalent OsP3Se3 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are one shorter (2.40 Å) and two longer (2.41 Å) Os–P bond lengths. All Os–Se bond lengths are 2.47 Å. P3- is bonded to three equivalent Os5+ and one Se2- atom to form distorted POs3Se tetrahedra that share corners with three equivalent OsP3Se3 octahedra, corners with four equivalent POs3Se tetrahedra, corners with nine equivalent SePOs3 tetrahedra, and an edgeedge with one POs3Se tetrahedra. The corner-sharing octahedra tilt angles range from 64–72°. The P–Se bond length is 2.45 Å. Se2- is bonded to three equivalent Os5+ and one P3- atom to form SePOs3 tetrahedra that share corners with three equivalent OsP3Se3 octahedra, corners with four equivalent SePOs3 tetrahedra, corners with nine equivalent POs3Se tetrahedra, and an edgeedge with one SePOs3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–82°.
DOI: 10.17188/1745415
title: Materials Data on Ba2DyCoCu2O7 by Materials Project

description: Ba2DyCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. Dy3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Dy–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Dy3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1745416
title: Materials Data on KCa2(P2O9)2 by Materials Project

description: KCa2(P2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.
DOI: 10.17188/1745417
title: Materials Data on Na3Pr by Materials Project

description: Na3Pr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Pr atoms to form NaNa8Pr4 cuboctahedra that share corners with twelve equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra. There are four shorter (3.60 Å) and four longer (3.76 Å) Na–Na bond lengths. All Na–Pr bond lengths are 3.76 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Pr atoms to form distorted NaNa8Pr4 cuboctahedra that share corners with four equivalent NaNa8Pr4 cuboctahedra, corners with eight equivalent PrNa12 cuboctahedra, edges with twenty-four NaNa8Pr4 cuboctahedra, faces with six equivalent PrNa12 cuboctahedra, and faces with twelve NaNa8Pr4 cuboctahedra. All Na–Pr bond lengths are 3.60 Å. Pr is bonded to twelve Na atoms to form PrNa12 cuboctahedra that share corners with four equivalent PrNa12 cuboctahedra, corners with eight equivalent NaNa8Pr4 cuboctahedra, edges with eight equivalent PrNa12 cuboctahedra, edges with sixteen equivalent NaNa8Pr4 cuboctahedra, faces with four equivalent PrNa12 cuboctahedra, and faces with fourteen NaNa8Pr4 cuboctahedra.
DOI: 10.17188/1745418
title: Materials Data on K3DyF6 by Materials Project

description: K3DyF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent DyF6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of K–F bond distances ranging from 2.63–2.69 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.38 Å. Dy3+ is bonded to six F1- atoms to form DyF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of Dy–F bond distances ranging from 2.18–2.20 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one Dy3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Dy3+ atom to form distorted corner-sharing FK3Dy tetrahedra. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Dy3+ atom.
DOI: 10.17188/1745419
title: Materials Data on Ca(VN2)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: 10.17188/1745421
title: Materials Data on Fe3O4 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: 10.17188/1745422
title: Materials Data on Lu2S3 by Materials Project

description: Lu2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing LuS7 pentagonal bipyramids. There are a spread of Lu–S bond distances ranging from 2.69–2.77 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Lu–S bond distances ranging from 2.76–2.81 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Lu3+ atoms to form a mixture of distorted corner and edge-sharing SLu5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms.
DOI: 10.17188/1745423
title: Materials Data on LiFe2C2O7 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: 10.17188/1745424
title: Materials Data on Rb9Co2S7 by Materials Project

description: Rb9Co2S7 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to five S2- atoms to form distorted RbS5 square pyramids that share a cornercorner with one RbS6 octahedra, corners with six equivalent RbS5 square pyramids, a cornercorner with one CoS4 tetrahedra, an edgeedge with one CoS4 tetrahedra, and a faceface with one RbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Rb–S bond distances ranging from 3.16–3.36 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.47 Å) and three longer (3.48 Å) Rb–S bond lengths. In the third Rb1+ site, Rb1+ is bonded to six S2- atoms to form distorted RbS6 octahedra that share corners with three equivalent RbS5 square pyramids, corners with three equivalent CoS4 tetrahedra, and faces with three equivalent RbS5 square pyramids. There are three shorter (3.43 Å) and three longer (3.61 Å) Rb–S bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.60 Å. In the fifth Rb1+ site, Rb1+ is bonded in a distorted T-shaped geometry to three equivalent S2- atoms. All Rb–S bond lengths are 3.36 Å. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent RbS6 octahedra, corners with three equivalent RbS5 square pyramids, and edges with three equivalent RbS5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (2.32 Å) and one longer (2.35 Å) Co–S bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Co–S bond lengths are 2.19 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Co+2.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Co+2.50+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Rb1+ and one Co+2.50+ atom.
DOI: 10.17188/1745425
title: Materials Data on YTmZn2 by Materials Project

description: TmYZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.08 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Y–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1745426
title: Materials Data on Co(NF3)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: 10.17188/1745427
title: Materials Data on Er(Mo3Se4)2 by Materials Project

description: ErMo6Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Er3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.80 Å) and six longer (3.10 Å) Er–Se bond lengths. Mo+2.17+ 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 2.54–2.75 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Er3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Er3+ and four equivalent Mo+2.17+ atoms.
DOI: 10.17188/1745429
title: Materials Data on MgH2 by Materials Project

description: MgH2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Mg–H bond lengths are 1.97 Å. H1- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1745430
title: Materials Data on Ho3Er3MnBi2 by Materials Project

description: Ho3Er3MnBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.24 Å. All Er–Bi bond lengths are 3.31 Å. Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two equivalent Bi atoms. Both Ho–Mn bond lengths are 2.87 Å. Both Ho–Bi bond lengths are 3.25 Å. Mn is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Ho atoms. Bi is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Ho atoms.
DOI: 10.17188/1745431
title: Materials Data on CaCe(FeSb3)8 by Materials Project

description: CaCe(FeSb3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Sb+1.21- atoms to form CaSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ca–Sb bond distances ranging from 3.40–3.42 Å. Ce3+ is bonded to twelve Sb+1.21- atoms to form CeSb12 cuboctahedra that share faces with eight FeSb6 octahedra. There are a spread of Ce–Sb bond distances ranging from 3.41–3.43 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra, a faceface with one CaSb12 cuboctahedra, and a faceface with one CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.57 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–Sb bond distances ranging from 2.54–2.56 Å. In the third Fe3+ site, Fe3+ is bonded to six Sb+1.21- atoms to form FeSb6 octahedra that share corners with six FeSb6 octahedra and faces with two equivalent CaSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.55 Å) and two longer (2.56 Å) Fe–Sb bond lengths. There are eight inequivalent Sb+1.21- sites. In the first Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the second Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. There are one shorter (2.97 Å) and one longer (3.05 Å) Sb–Sb bond lengths. In the third Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fourth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two equivalent Fe3+, and two Sb+1.21- atoms. In the fifth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+, two Fe3+, and one Sb+1.21- atom. The Sb–Sb bond length is 3.04 Å. In the sixth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two Sb+1.21- atoms. The Sb–Sb bond length is 2.97 Å. In the seventh Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ca2+, two Fe3+, and two equivalent Sb+1.21- atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the eighth Sb+1.21- site, Sb+1.21- is bonded in a 2-coordinate geometry to one Ce3+ and two Fe3+ atoms.
DOI: 10.17188/1745432
title: Materials Data on SrCaEu2 by Materials Project

description: SrCaEu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Sr–Eu bond lengths are 3.88 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Ca–Eu bond lengths are 3.88 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms.