cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727489
title: Materials Data on Ba5(Sn3Bi2)3 by Materials Project

description: Ba5(Sn3Bi2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to three equivalent Sn and nine equivalent Bi atoms to form BaSn3Bi9 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. All Ba–Sn bond lengths are 3.62 Å. There are three shorter (3.72 Å) and six longer (3.73 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. There are three shorter (3.60 Å) and six longer (3.75 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.69 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn3Bi9 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.76 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.08 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. Both Sn–Sn bond lengths are 3.10 Å. Both Sn–Bi bond lengths are 3.42 Å. Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.
DOI: 10.17188/1727490
title: Materials Data on BeVIr2 by Materials Project

description: BeVIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeVIr2 ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Ir atoms. Both Be–Ir bond lengths are 2.27 Å. V is bonded in a linear geometry to two equivalent Ir atoms. Both V–Ir bond lengths are 2.06 Å. Ir is bonded in a linear geometry to one Be and one V atom.
DOI: 10.17188/1727491
title: Materials Data on Cs2TlInCl6 by Materials Project

description: Cs2TlInCl6 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 TlCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Cs–Cl bond lengths are 3.99 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.07 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 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 In–Cl bond lengths are 2.55 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Tl1+, and one In3+ atom.
DOI: 10.17188/1727492
title: Materials Data on Mg2FeB2Ir5 by Materials Project

description: Mg2FeIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a 11-coordinate geometry to ten Ir and one B atom. There are a spread of Mg–Ir bond distances ranging from 2.77–2.94 Å. The Mg–B bond length is 2.65 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Fe–Ir bond lengths are 2.58 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Mg, two equivalent Fe, and two equivalent B atoms. Both Ir–B bond lengths are 2.17 Å. B is bonded in a 7-coordinate geometry to one Mg and six Ir atoms.
DOI: 10.17188/1727493
title: Materials Data on Mn3Si3O10 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: 10.17188/1727494
title: Materials Data on MgZn3S4 by Materials Project

description: MgZn3S4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ZnS4 tetrahedra. All Mg–S bond lengths are 2.44 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent MgS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. S2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing SMgZn3 tetrahedra.
DOI: 10.17188/1727495
title: Materials Data on Rb2LiVCl6 by Materials Project

description: Rb2LiVCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent VCl6 octahedra. All Rb–Cl bond lengths are 3.55 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent VCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.61 Å. V3+ is bonded to six equivalent Cl1- atoms to form VCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–Cl bond lengths are 2.41 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one V3+ atom.
DOI: 10.17188/1727496
title: Materials Data on Y2HgPt by Materials Project

description: Y2PtHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PtHg ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pt and one Hg atom. The Y–Pt bond length is 2.52 Å. The Y–Hg bond length is 3.19 Å. Pt is bonded in a linear geometry to two equivalent Y atoms. Hg is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1727497
title: Materials Data on LiTbF2 by Materials Project

description: LiTbF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. All Li–F bond lengths are 2.50 Å. Tb is bonded to six equivalent F atoms to form distorted edge-sharing TbF6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) Tb–F bond lengths. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Tb atoms.
DOI: 10.17188/1727498
title: Materials Data on Mg3Cr2(SiO4)3 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: 10.17188/1727499
title: Materials Data on P3(WO6)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: 10.17188/1727501
title: Materials Data on LiCo2(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: 10.17188/1727502
title: Materials Data on Mn(ReO5)2 by Materials Project

description: Mn(ReO5)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mn(ReO5)2 ribbons oriented in the (0, 1, 0) direction. Re+6.50+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Re–O bond distances ranging from 1.72–1.79 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ReO4 tetrahedra. There is two shorter (1.78 Å) and four longer (2.08 Å) Mn–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 Re+6.50+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+6.50+ atom.
DOI: 10.17188/1727503
title: Materials Data on CaAl2Si3O13 by Materials Project

description: CaAl2Si3O13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with four SiO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca and one O atom. The O–O bond length is 2.03 Å. 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 distorted single-bond geometry to one O atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.
DOI: 10.17188/1727505
title: Materials Data on EuZnGe by Materials Project

description: EuZnGe 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 Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.27 Å. All Eu–Ge bond lengths are 3.26 Å. In the second Eu site, Eu is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of edge and face-sharing EuZn6Ge6 cuboctahedra. All Eu–Zn bond lengths are 3.27 Å. All Eu–Ge bond lengths are 3.28 Å. Zn is bonded in a distorted trigonal planar geometry to six Eu and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.47 Å. Ge is bonded in a distorted trigonal planar geometry to six Eu and three equivalent Zn atoms.
DOI: 10.17188/1727506
title: Materials Data on NaTi2SiO9 by Materials Project

description: (NaTi2SiO8)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one NaTi2SiO8 framework. In the NaTi2SiO8 framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.49 Å) and two longer (2.80 Å) Na–O bond lengths. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.35 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ti atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.
DOI: 10.17188/1727507
title: Materials Data on CoO2 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: 10.17188/1727508
title: Materials Data on CsRb2Bi by Materials Project

description: CsRb2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight equivalent Rb and six equivalent Bi atoms. All Cs–Rb bond lengths are 4.00 Å. All Cs–Bi bond lengths are 4.61 Å. Rb is bonded to four equivalent Cs and four equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing RbCs4Bi4 tetrahedra. All Rb–Bi bond lengths are 4.00 Å. Bi is bonded in a body-centered cubic geometry to six equivalent Cs and eight equivalent Rb atoms.
DOI: 10.17188/1727509
title: Materials Data on Y3Mn3Ga2Si by Materials Project

description: Y3Mn3Ga2Si crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Si atoms. There are a spread of Y–Mn bond distances ranging from 3.18–3.37 Å. There are one shorter (2.95 Å) and two longer (2.97 Å) Y–Ga bond lengths. Both Y–Si bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Mn, three Ga, and one Si atom. Both Mn–Mn bond lengths are 2.84 Å. There are two shorter (2.65 Å) and one longer (2.81 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms.
DOI: 10.17188/1727511
title: Materials Data on Ca2Fe2(SiO4)3 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: 10.17188/1727512
title: Materials Data on La6Al4Fe9P by Materials Project

description: La6Fe9Al4P crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to one Fe, three equivalent Al, and two equivalent P atoms. The La–Fe bond length is 3.16 Å. There are two shorter (3.32 Å) and one longer (3.34 Å) La–Al bond lengths. Both La–P bond lengths are 3.31 Å. In the second La site, La is bonded in a 1-coordinate geometry to eight Fe, four equivalent Al, and one P atom. There are four shorter (3.09 Å) and four longer (3.23 Å) La–Fe bond lengths. All La–Al bond lengths are 3.26 Å. The La–P bond length is 3.34 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent La, eight Fe, and two equivalent Al atoms to form a mixture of face and corner-sharing FeLa2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.56 Å. Both Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three La, six Fe, and three equivalent Al atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Fe bond lengths. There are one shorter (2.52 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Al atoms to form a mixture of face and corner-sharing FeAl4Fe8 cuboctahedra. All Fe–Al bond lengths are 2.57 Å. Al is bonded in a 12-coordinate geometry to five La, six Fe, and one Al atom. The Al–Al bond length is 2.73 Å. P is bonded in a distorted q6 geometry to ten La atoms.
DOI: 10.17188/1727513
title: Materials Data on LiMg3 by Materials Project

description: Mg3Li crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded to two equivalent Li and ten Mg atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with four equivalent MgLi4Mg8 cuboctahedra, corners with fourteen equivalent LiLi2Mg10 cuboctahedra, edges with two equivalent LiLi2Mg10 cuboctahedra, edges with sixteen MgLi4Mg8 cuboctahedra, faces with two equivalent LiLi2Mg10 cuboctahedra, and faces with eighteen MgLi4Mg8 cuboctahedra. Both Li–Li bond lengths are 3.15 Å. There are a spread of Li–Mg bond distances ranging from 3.13–3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Li and eight Mg atoms to form MgLi4Mg8 cuboctahedra that share corners with four equivalent LiLi2Mg10 cuboctahedra, corners with fourteen equivalent MgLi4Mg8 cuboctahedra, edges with four equivalent LiLi2Mg10 cuboctahedra, edges with fourteen MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. There are six shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form MgLi3Mg9 cuboctahedra that share corners with eighteen equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi2Mg10 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with six equivalent LiLi2Mg10 cuboctahedra, and faces with fourteen MgLi4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å.
DOI: 10.17188/1727515
title: Materials Data on KHg6 by Materials Project

description: KHg6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of K–Hg bond distances ranging from 3.71–4.10 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted pentagonal planar geometry to two equivalent K and three Hg atoms. There are two shorter (3.10 Å) and one longer (3.19 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 7-coordinate geometry to two equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.99–3.30 Å. In the third Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.02–3.28 Å. In the fourth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a 8-coordinate geometry to three equivalent K and five Hg atoms. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to three equivalent K and three Hg atoms.