cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707102
title: Materials Data on RbHo2Cl7 by Materials Project

description: RbHo2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.50–3.71 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.69–2.79 Å. In the second Ho3+ site, Ho3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.69–2.73 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ho3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ho3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+ and two Ho3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ho3+ atoms.
DOI: 10.17188/1707103
title: Materials Data on GdMn4(CuO4)3 by Materials Project

description: GdCu3Mn4O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.63 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.95 Å) and four longer (2.01 Å) Mn–O bond length. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1707104
title: Materials Data on Li4Ti4V(Fe2O9)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: 10.17188/1707105
title: Materials Data on VCuBi2O7 by Materials Project

description: VCuBi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the second Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Bi4+ atoms. In the fifth O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one Bi4+ atom. In the seventh O2- site, O2- is bonded to one Cu1+ and three Bi4+ atoms to form a mixture of distorted edge and corner-sharing OCuBi3 tetrahedra.
DOI: 10.17188/1707106
title: Materials Data on Lu4Ni2C5 by Materials Project

description: Lu4Ni2C5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven C+3.20- atoms to form distorted LuC7 pentagonal bipyramids that share corners with two equivalent CLu5NiC pentagonal bipyramids, corners with five equivalent LuC7 pentagonal bipyramids, edges with four equivalent LuC6 octahedra, edges with two equivalent LuC7 pentagonal bipyramids, and faces with two equivalent LuC7 pentagonal bipyramids. There are a spread of Lu–C bond distances ranging from 2.30–2.56 Å. In the second Lu3+ site, Lu3+ is bonded in a square co-planar geometry to four equivalent C+3.20- atoms. All Lu–C bond lengths are 2.60 Å. In the third Lu3+ site, Lu3+ is bonded to six C+3.20- atoms to form LuC6 octahedra that share corners with four equivalent LuC6 octahedra, edges with four equivalent LuC6 octahedra, and edges with eight equivalent LuC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Lu–C bond distances ranging from 2.51–2.59 Å. Ni2+ is bonded in a 3-coordinate geometry to three C+3.20- atoms. There are two shorter (1.92 Å) and one longer (2.10 Å) Ni–C bond lengths. There are three inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- is bonded to five Lu3+, one Ni2+, and one C+3.20- atom to form distorted CLu5NiC pentagonal bipyramids that share corners with two equivalent LuC7 pentagonal bipyramids, corners with five equivalent CLu5NiC pentagonal bipyramids, edges with four equivalent CLu6 octahedra, and edges with four equivalent CLu5NiC pentagonal bipyramids. The C–C bond length is 1.40 Å. In the second C+3.20- site, C+3.20- is bonded in a 7-coordinate geometry to four Lu3+, two equivalent Ni2+, and one C+3.20- atom. In the third C+3.20- site, C+3.20- is bonded to six Lu3+ atoms to form CLu6 octahedra that share corners with four equivalent CLu6 octahedra, edges with four equivalent CLu6 octahedra, and edges with eight equivalent CLu5NiC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1707107
title: Materials Data on ErNiBC by Materials Project

description: ErNiBC crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing ErC5 square pyramids. There are one shorter (2.40 Å) and four longer (2.51 Å) Er–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.50 Å. C2- is bonded to five equivalent Er3+ and one B3- atom to form distorted CEr5B octahedra that share corners with four equivalent CEr5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CEr5B octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1707108
title: Materials Data on Li2Fe3NiO8 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: 10.17188/1707109
title: Materials Data on Ti2Al3 by Materials Project

description: Ti2Al3 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti and eight Al atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Ti–Ti bond lengths. There are a spread of Ti–Al bond distances ranging from 2.72–3.13 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to five equivalent Ti and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.74 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to six equivalent Ti and four equivalent Al atoms.
DOI: 10.17188/1707110
title: Materials Data on Fe2Co3N4 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: 10.17188/1707111
title: Materials Data on Na4NiO4 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: 10.17188/1707113
title: Materials Data on RbLaTiNbO6F by Materials Project

description: RbLaTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Rb–O bond lengths. La3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of face and corner-sharing LaO10F2 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.75 Å. Both La–F bond lengths are 2.73 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.30 Å. Both Ti–F bond lengths are 2.00 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1707114
title: Materials Data on YLuIr2 by Materials Project

description: LuYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Lu–Ir bond lengths are 2.94 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 2.94 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.
DOI: 10.17188/1707117
title: Materials Data on YbYCdS4 by Materials Project

description: YbYCdS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent YbS6 octahedra, and edges with four equivalent YS6 octahedra. There are four shorter (2.78 Å) and two longer (2.79 Å) Yb–S bond lengths. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent CdS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YbS6 octahedra. There are two shorter (2.73 Å) and four longer (2.74 Å) Y–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent YbS6 octahedra and corners with six equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.56 Å) and two longer (2.58 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+, one Y3+, and one Cd2+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Yb3+, two equivalent Y3+, and one Cd2+ atom.
DOI: 10.17188/1707119
title: Materials Data on Sc4Si7Ni by Materials Project

description: Sc4NiSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–3.00 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1707120
title: Materials Data on Mn6OF11 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: 10.17188/1707121
title: Materials Data on CeZr4O10 by Materials Project

description: CeZr4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.32 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.24 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1707122
title: Materials Data on NO4 by Materials Project

description: (NO3)2O2 is Modderite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four water molecules.
DOI: 10.17188/1707123
title: Materials Data on Nb5(GeN3)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: 10.17188/1707124
title: Materials Data on K2InCuBr6 by Materials Project

description: K2CuInBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent CuBr6 octahedra, and faces with four equivalent InBr6 octahedra. All K–Br bond lengths are 3.81 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent InBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.64 Å. In3+ is bonded to six equivalent Br1- atoms to form InBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Br bond lengths are 2.75 Å. Br1- is bonded in a distorted linear geometry to four equivalent K1+, one Cu1+, and one In3+ atom.
DOI: 10.17188/1707125
title: Materials Data on AcYbTl2 by Materials Project

description: AcYbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ac–Tl bond lengths are 3.50 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.50 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Yb atoms.
DOI: 10.17188/1707126
title: Materials Data on Na3Ni(BO3)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: 10.17188/1707127
title: Materials Data on H10C3N3Cl by Materials Project

description: (H10(CN)3)2Cl2 crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixteen 2,2-dimethylguanidinium molecules and sixteen hydrochloric acid molecules.
DOI: 10.17188/1707128
title: Materials Data on PrAs2 by Materials Project

description: PrAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of Pr–As bond distances ranging from 3.04–3.25 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to five equivalent Pr3+ and one As+1.50- atom to form a mixture of distorted edge and corner-sharing AsPr5As pentagonal pyramids. The As–As bond length is 2.52 Å. In the second As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two As+1.50- atoms. The As–As bond length is 2.55 Å.
DOI: 10.17188/1707129
title: Materials Data on V6O7F5 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: 10.17188/1707130
title: Materials Data on Eu2MgPtO6 by Materials Project

description: MgEu2PtO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.80 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. All Pt–O bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent Eu3+, and one Pt4+ atom to form distorted corner-sharing OEu2MgPt tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Pt4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Eu3+, and one Pt4+ atom.
DOI: 10.17188/1707131
title: Materials Data on Mg2TiV3S8 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: 10.17188/1707133
title: Materials Data on MnNb2Re by Materials Project

description: Nb2ReMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2ReMn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Re and one Mn atom. The Nb–Re bond length is 2.25 Å. The Nb–Mn bond length is 2.68 Å. Re is bonded in a linear geometry to two equivalent Nb atoms. Mn is bonded in a linear geometry to two equivalent Nb atoms.