cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740043
title: Materials Data on Ir2(Se3Cl2)3 by Materials Project

description: Ir2(Se3Cl2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+0.44- and three Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ir–Se bond lengths. There are a spread of Ir–Cl bond distances ranging from 2.40–2.42 Å. There are five inequivalent Se+0.44- sites. In the first Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+0.44- site, Se+0.44- is bonded in a 6-coordinate geometry to two equivalent Se+0.44- and four Cl1- atoms. There are two shorter (3.28 Å) and two longer (3.85 Å) Se–Cl bond lengths. In the fifth Se+0.44- site, Se+0.44- is bonded in a 4-coordinate geometry to two Se+0.44- and two Cl1- atoms. There are one shorter (3.03 Å) and one longer (3.34 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ir5+ and two Se+0.44- atoms.
DOI: 10.17188/1740044
title: Materials Data on AlCu3(WO3)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: 10.17188/1740045
title: Materials Data on La6Mg23C by Materials Project

description: Mg23La6C crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Mg and three equivalent La atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.47 Å. All Mg–La bond lengths are 3.74 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve MgLa4Mg8 cuboctahedra, edges with two equivalent CLa6 octahedra, and faces with sixteen MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. All Mg–La bond lengths are 3.75 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded to nine Mg and three equivalent La atoms to form MgLa3Mg9 cuboctahedra that share corners with twelve MgLa4Mg8 cuboctahedra, faces with twelve MgLa4Mg8 cuboctahedra, and a faceface with one CLa6 octahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–La bond lengths are 3.56 Å. La is bonded in a single-bond geometry to twelve Mg and one C atom. The La–C bond length is 2.69 Å. C is bonded to six equivalent La atoms to form CLa6 octahedra that share edges with twelve equivalent MgLa4Mg8 cuboctahedra and faces with eight equivalent MgLa3Mg9 cuboctahedra.
DOI: 10.17188/1740046
title: Materials Data on Y2RuAu by Materials Project

description: Y2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Y–Ru bond lengths are 3.04 Å. All Y–Au bond lengths are 3.04 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1740047
title: Materials Data on Cs2TlHgCl6 by Materials Project

description: Cs2HgTlCl6 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 HgCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Hg1+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Cl bond lengths are 2.70 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent HgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.79 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Hg1+, and one Tl3+ atom.
DOI: 10.17188/1740048
title: Materials Data on K2Na2Eu4Nb2O13 by Materials Project

description: K2Na2Eu4Nb2O13 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 2.84–3.31 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent NbO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.35 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to seven O2- atoms to form distorted EuO7 pentagonal bipyramids that share a cornercorner with one EuO7 pentagonal bipyramid, an edgeedge with one EuO7 pentagonal bipyramid, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Eu–O bond distances ranging from 2.40–2.49 Å. In the second Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.58 Å. Nb5+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids and edges with two equivalent EuO7 pentagonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, two Eu3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Na1+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form OEu4 tetrahedra that share corners with eight ONaEu2Nb tetrahedra and edges with two equivalent OEu4 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+, two Eu3+, and one Nb5+ atom to form distorted corner-sharing ONaEu2Nb tetrahedra. In the seventh O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.
DOI: 10.17188/1740049
title: Materials Data on Ba2VFeO6 by Materials Project

description: (BaO3)2VFe is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules, four vanadium molecules, and one BaO3 framework. In the BaO3 framework, Ba2+ is bonded to six equivalent O2- atoms to form corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.31 Å. O2- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1740051
title: Materials Data on Ba3LaY2(Cu3O7)2 by Materials Project

description: Ba3LaY2(Cu3O7)2 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.21 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.94 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.43 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are three inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.99 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.34 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one La3+, two Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one La3+, two Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fifth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two Cu+2.17+ atoms to form distorted OBa2La2Cu2 octahedra that share corners with five OBa4Cu2 octahedra and edges with four equivalent OBa2La2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Y3+, and two equivalent Cu+2.17+ atoms.
DOI: 10.17188/1740052
title: Materials Data on NaCa2TiSi2O8F 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: 10.17188/1740053
title: Materials Data on K3Li2Nb5O15 by Materials Project

description: K3Li2Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.85 Å) and four longer (2.95 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.41 Å. Li1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.57 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are four shorter (1.99 Å) and two longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, two equivalent Li1+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two equivalent Nb5+ atoms.
DOI: 10.17188/1740054
title: Materials Data on Tm3Co4Ge13 by Materials Project

description: Tm3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Tm–Co bond lengths are 3.09 Å. There are four shorter (3.07 Å) and eight longer (3.08 Å) Tm–Ge bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Ge atoms. All Co–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Tm, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.69–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1740055
title: Materials Data on Li5VO4F 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: 10.17188/1740056
title: Materials Data on Mn5V4O12 by Materials Project

description: V4Mn5O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with three VO6 octahedra, and edges with three equivalent MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.06–2.08 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.05–2.10 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.06 Å) and two longer (2.11 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two V+3.50+ and two Mn2+ atoms to form distorted corner-sharing OMn2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.50+ and one Mn2+ atom. In the third O2- site, O2- is bonded to two equivalent V+3.50+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2V2 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V+3.50+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one V+3.50+ and three Mn2+ atoms.
DOI: 10.17188/1740058
title: Materials Data on CsOsO3 by Materials Project

description: CsOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra, faces with six equivalent CsO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Cs–O bond lengths are 2.87 Å. Os5+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Cs1+ and two equivalent Os5+ atoms to form a mixture of distorted corner, edge, and face-sharing OCs4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1740059
title: Materials Data on ZnMoF6 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: 10.17188/1740060
title: Materials Data on LiTm(WO4)2 by Materials Project

description: LiTm(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 2.13–2.47 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Tm–O bond distances ranging from 2.21–2.30 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TmO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of W–O bond distances ranging from 1.83–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tm3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Tm3+, and one W6+ atom.
DOI: 10.17188/1740061
title: Materials Data on Li2TiV2O6 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: 10.17188/1740062
title: Materials Data on ZnCoO3 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: 10.17188/1740063
title: Materials Data on NbSN 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: 10.17188/1740064
title: Materials Data on RbWCl6 by Materials Project

description: RbWCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, corners with two equivalent WCl6 octahedra, edges with four equivalent RbCl12 cuboctahedra, edges with two equivalent WCl6 octahedra, and faces with two equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Rb–Cl bond distances ranging from 3.60–3.73 Å. W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share corners with two equivalent RbCl12 cuboctahedra, edges with two equivalent RbCl12 cuboctahedra, and faces with two equivalent RbCl12 cuboctahedra. All W–Cl bond lengths are 2.35 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one W5+ atom.
DOI: 10.17188/1740065
title: Materials Data on VCdClO3 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: 10.17188/1740066
title: Materials Data on Hf2ReAg by Materials Project

description: Hf2ReAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2ReAg ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Re and one Ag atom. The Hf–Re bond length is 2.29 Å. The Hf–Ag bond length is 2.90 Å. Re is bonded in a linear geometry to two equivalent Hf atoms. Ag is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1740067
title: Materials Data on EuGaGe by Materials Project

description: EuGaGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six equivalent Ge atoms to form distorted edge-sharing EuGe6 octahedra. All Eu–Ge bond lengths are 3.19 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Ge atoms. All Eu–Ga bond lengths are 3.08 Å. All Eu–Ge bond lengths are 3.49 Å. Ga is bonded in a 6-coordinate geometry to three equivalent Eu and three equivalent Ge atoms. All Ga–Ge bond lengths are 2.56 Å. Ge is bonded in a 6-coordinate geometry to six Eu and three equivalent Ga atoms.