cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754235
title: Materials Data on Dy2Ge5Ru3 by Materials Project

description: Dy2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Dy–Ru bond distances ranging from 3.20–3.47 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.45 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Dy and six Ge atoms. There are four shorter (2.51 Å) and two longer (2.62 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.41–2.51 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Dy and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Dy, three Ru, and four Ge atoms. There are two shorter (2.69 Å) and two longer (2.90 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Dy, three Ru, and two equivalent Ge atoms.
DOI: 10.17188/1754236
title: Materials Data on La2Fe(SeO)2 by Materials Project

description: La2Fe(SeO)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.22–3.53 Å. There are a spread of La–O bond distances ranging from 2.38–2.48 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.22–3.48 Å. There are a spread of La–O bond distances ranging from 2.39–2.45 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.10–3.46 Å. There are one shorter (2.35 Å) and two longer (2.40 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of La–Se bond distances ranging from 3.14–3.33 Å. There are a spread of La–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Fe–Se bond distances ranging from 2.87–2.96 Å. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.53–2.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Fe2+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four La3+ and three Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six La3+ and one Fe2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Fe2+ atom to form OLa3Fe tetrahedra that share corners with four OLa3Fe tetrahedra and edges with two equivalent OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Fe2+ atom to form OLa3Fe tetrahedra that share corners with four OLa3Fe tetrahedra and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1754237
title: Materials Data on Na3Ni2P2(CO7)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: 10.17188/1754238
title: Materials Data on Ni3OF5 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: 10.17188/1754239
title: Materials Data on Al2Se3 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: 10.17188/1754240
title: Materials Data on Sr2GdRuO6 by Materials Project

description: Sr2GdRuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.64 Å) and four longer (2.92 Å) Sr–O bond lengths. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.24 Å) and four longer (2.26 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. All Ru–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Gd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+, one Gd3+, and one Ru5+ atom.
DOI: 10.17188/1754241
title: Materials Data on NaWO2 by Materials Project

description: NaWO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.52 Å. W3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.14 Å) W–O bond lengths. O2- is bonded to three equivalent Na1+ and two equivalent W3+ atoms to form a mixture of distorted corner and edge-sharing ONa3W2 square pyramids.
DOI: 10.17188/1754242
title: Materials Data on Cs2NaNdF6 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: 10.17188/1754243
title: Materials Data on ErMnNi4 by Materials Project

description: ErMnNi4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Mn and twelve equivalent Ni atoms. All Er–Mn bond lengths are 2.98 Å. All Er–Ni bond lengths are 2.86 Å. Mn is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Ni atoms. All Mn–Ni bond lengths are 2.86 Å. Ni is bonded to three equivalent Er, three equivalent Mn, and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiEr3Mn3Ni6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.45 Å) Ni–Ni bond lengths.
DOI: 10.17188/1754245
title: Materials Data on NdCrSb3 by Materials Project

description: NdCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of Nd–Sb bond distances ranging from 3.27–3.37 Å. Cr6+ is bonded to six Sb3- atoms to form a mixture of edge, face, and corner-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cr–Sb bond distances ranging from 2.70–2.74 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb3- atoms. There are two shorter (3.05 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Cr6+, and one Sb3- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent Nd3+, two equivalent Cr6+, and one Sb3- atom.
DOI: 10.17188/1754246
title: Materials Data on K3TlPCO7 by Materials Project

description: K3TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.96 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent PO4 tetrahedra, an edgeedge with one TlO6 octahedra, an edgeedge with one KO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one TlO6 octahedra, and a faceface with one KO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of K–O bond distances ranging from 2.68–3.20 Å. Tl3+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with two equivalent KO7 pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, edges with two equivalent KO7 pentagonal bipyramids, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.46–2.71 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TlO6 octahedra, corners with four equivalent KO7 pentagonal bipyramids, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–58°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Tl3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Tl3+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Tl3+, and one P5+ atom.
DOI: 10.17188/1754247
title: Materials Data on Li5Mg by Materials Project

description: Li5Mg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the third Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with eighteen LiLi9Mg3 cuboctahedra, edges with eighteen LiLi12 cuboctahedra, and faces with twenty LiLi9Mg3 cuboctahedra. There are three shorter (3.01 Å) and six longer (3.12 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, a faceface with one MgLi6Mg6 cuboctahedra, and faces with nineteen LiLi9Mg3 cuboctahedra. There are three shorter (3.00 Å) and six longer (3.12 Å) Li–Li bond lengths. Mg is bonded to six equivalent Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi12 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiLi9Mg3 cuboctahedra, faces with six equivalent MgLi6Mg6 cuboctahedra, and faces with fourteen LiLi9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å.
DOI: 10.17188/1754248
title: Materials Data on SmBr2 by Materials Project

description: SmBr2 is trigonal omega-like structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two SmBr2 sheets oriented in the (0, 0, 1) direction. Sm2+ is bonded to six Br1- atoms to form edge-sharing SmBr6 octahedra. There are a spread of Sm–Br bond distances ranging from 2.98–3.04 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Sm2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Sm2+ atoms.
DOI: 10.17188/1754249
title: Materials Data on CsInTe3O8 by Materials Project

description: CsInTe3O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.77 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.21 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.20 Å) and two longer (2.21 Å) In–O bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.94 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.91 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one In3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cs1+, one In3+, and one Te4+ atom.
DOI: 10.17188/1754250
title: Materials Data on Cs3Ge9(H3N)2 by Materials Project

description: Cs3Ge9(NH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Cs–Ge bond distances ranging from 3.83–4.22 Å. In the second Cs site, Cs is bonded in a 1-coordinate geometry to six Ge and one N atom. There are a spread of Cs–Ge bond distances ranging from 3.88–4.34 Å. The Cs–N bond length is 3.39 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to two Ge and one N atom. There are one shorter (3.94 Å) and one longer (4.03 Å) Cs–Ge bond lengths. The Cs–N bond length is 3.21 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.68 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.62–2.81 Å. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.63–2.69 Å. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. The Ge–Ge bond length is 2.59 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Cs and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.57–2.88 Å. In the seventh Ge site, Ge is bonded in a 7-coordinate geometry to two Cs and five Ge atoms. In the eighth Ge site, Ge is bonded in a distorted pentagonal bipyramidal geometry to three Cs and four Ge atoms. The Ge–Ge bond length is 2.68 Å. In the ninth Ge site, Ge is bonded in a 5-coordinate geometry to five Ge atoms. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. In the second N site, N is bonded in a trigonal non-coplanar geometry to one Cs and three H atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1754251
title: Materials Data on Y2PtPb by Materials Project

description: Y2PtPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PtPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pt and one Pb atom. The Y–Pt bond length is 2.58 Å. The Y–Pb bond length is 2.87 Å. Pt is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1754252
title: Materials Data on Sr20P12Br(ClO16)3 by Materials Project

description: Sr20P12Br(O16Cl)3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.92 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.60 Å) and three longer (2.93 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to six O and two Cl atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.98 Å. There are one shorter (3.13 Å) and one longer (3.14 Å) Sr–Cl bond lengths. In the sixth Sr site, Sr is bonded in a 3-coordinate geometry to six O, one Br, and one Cl atom. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. The Sr–Br bond length is 3.16 Å. The Sr–Cl bond length is 3.15 Å. There are two 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 1.55–1.57 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 1.55–1.57 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. Br is bonded to six equivalent Sr atoms to form BrSr6 octahedra that share faces with two equivalent ClSr6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six Sr atoms to form ClSr6 octahedra that share a faceface with one BrSr6 octahedra and a faceface with one ClSr6 octahedra. In the second Cl site, Cl is bonded to six equivalent Sr atoms to form face-sharing ClSr6 octahedra.
DOI: 10.17188/1754254
title: Materials Data on In2Co3N4 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