cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699686
title: Materials Data on Ho(Ni2B)6 by Materials Project

description: Ho(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ho–B bond distances ranging from 2.96–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a 3-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.57 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.09 Å) Ni–B bond lengths. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are one shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.08 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to one Ho3+ and eight Ni+1.25+ atoms.
DOI: 10.17188/1699687
title: Materials Data on LiP(WO4)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: 10.17188/1699688
title: Materials Data on AlAg3 by Materials Project

description: Ag3Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 2-coordinate geometry to two equivalent Ag and two equivalent Al atoms. Both Ag–Ag bond lengths are 2.90 Å. Both Ag–Al bond lengths are 2.70 Å. In the second Ag site, Ag is bonded in a distorted body-centered cubic geometry to eight Ag atoms. All Ag–Ag bond lengths are 2.86 Å. Al is bonded to four equivalent Ag atoms to form distorted edge-sharing AlAg4 cuboctahedra.
DOI: 10.17188/1699690
title: Materials Data on NpClO10 by Materials Project

description: NpO6ClO4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and two NpO6 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each NpO6 cluster, Np is bonded in an octahedral geometry to six O atoms. There are a spread of Np–O bond distances ranging from 1.82–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Np atom. In the second O site, O is bonded in a single-bond geometry to one Np atom. In the third O site, O is bonded in a single-bond geometry to one Np atom. In the fourth O site, O is bonded in a single-bond geometry to one Np atom. In the fifth O site, O is bonded in a single-bond geometry to one Np atom. In the sixth O site, O is bonded in a single-bond geometry to one Np atom.
DOI: 10.17188/1699691
title: Materials Data on CoSiH12(OF)6 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: 10.17188/1699692
title: Materials Data on Li4Mn5CoO12 by Materials Project

description: Li4Mn5CoO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. There are three inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.08 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three equivalent CoO6 octahedra. There is two shorter (1.92 Å) and four longer (1.97 Å) Mn–O bond length. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six equivalent MnO6 octahedra. There are two shorter (2.05 Å) and four longer (2.17 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+3.20+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Co trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+3.20+ and one Co4+ atom.
DOI: 10.17188/1699693
title: Materials Data on HfZrAu2 by Materials Project

description: HfZrAu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfZrAu2 ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Au atoms. Both Hf–Au bond lengths are 2.63 Å. Zr is bonded in a linear geometry to two equivalent Au atoms. Both Zr–Au bond lengths are 2.75 Å. Au is bonded in a linear geometry to one Hf and one Zr atom.
DOI: 10.17188/1699694
title: Materials Data on Cu2As3 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: 10.17188/1699695
title: Materials Data on Pr(AlGe)2 by Materials Project

description: Pr(AlGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded to six equivalent Ge atoms to form distorted PrGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent PrGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Pr–Ge bond lengths are 3.12 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent PrGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent PrGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. There are one shorter (2.56 Å) and three longer (2.58 Å) Al–Ge bond lengths. Ge is bonded to three equivalent Pr and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GePr3Al4 pentagonal bipyramids.
DOI: 10.17188/1699696
title: Materials Data on TmV2O2 by Materials Project

description: TmV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm is bonded in a linear geometry to two equivalent O atoms. Both Tm–O bond lengths are 2.13 Å. V is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.05 Å) and two longer (2.25 Å) V–O bond lengths. O is bonded in a rectangular see-saw-like geometry to one Tm and three equivalent V atoms.
DOI: 10.17188/1699697
title: Materials Data on Ir2Os(NCl)10 by Materials Project

description: OsCl6(IrN5Cl2)2 is beta Sn-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hexachloroosmium molecules and four IrN5Cl2 clusters. In each IrN5Cl2 cluster, Ir4+ is bonded in a 3-coordinate geometry to five N+0.60- and one Cl1- atom. There are a spread of Ir–N bond distances ranging from 1.76–2.37 Å. The Ir–Cl bond length is 2.48 Å. There are three inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir4+ atom. In the second N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ir4+ atom. In the third N+0.60- site, N+0.60- is bonded in a distorted L-shaped geometry to one Ir4+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.60- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1699698
title: Materials Data on InGe3 by Materials Project

description: InGe3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In is bonded to twelve Ge atoms to form a mixture of face, edge, and corner-sharing InGe12 cuboctahedra. There are four shorter (3.02 Å) and eight longer (3.22 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent In and four equivalent Ge atoms. All Ge–Ge bond lengths are 3.02 Å. In the second Ge site, Ge is bonded in a square co-planar geometry to four equivalent In atoms.
DOI: 10.17188/1699699
title: Materials Data on K2RbVF6 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: 10.17188/1699700
title: Materials Data on Li4Ti2Mn3O10 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: 10.17188/1699701
title: Materials Data on H21C7S3N3O8 by Materials Project

description: C6N3H18S2O4CH3SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four [bis[(trimethylaminio)sulfonyl]amine]ide molecules and four methyl sulfate molecules.
DOI: 10.17188/1699702
title: Materials Data on Mn3(SiN3)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: 10.17188/1699703
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.19 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third Mg site, Mg is bonded in a distorted square pyramidal geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.03 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.90 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.14 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.99 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.70 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1699704
title: Materials Data on NaYCl4 by Materials Project

description: NaYCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.78–3.28 Å. Y3+ is bonded to seven Cl1- atoms to form distorted edge-sharing YCl7 pentagonal bipyramids. There are a spread of Y–Cl bond distances ranging from 2.58–2.80 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Y2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing ClNa2Y2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Y3+ atoms.
DOI: 10.17188/1699705
title: Materials Data on NaNb7V2O14 by Materials Project

description: NaNb7V2O14 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six equivalent NbO5 square pyramids, edges with three equivalent NbO5 trigonal bipyramids, and faces with six equivalent VO6 octahedra. There are six shorter (2.85 Å) and six longer (3.05 Å) Na–O bond lengths. There are two inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 trigonal bipyramids that share corners with six equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.92 Å) and two longer (2.08 Å) Nb–O bond lengths. In the second Nb+3.29+ site, Nb+3.29+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with six equivalent NbO5 square pyramids, a cornercorner with one NbO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with two equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 2.05–2.33 Å. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent NbO5 square pyramids, corners with three equivalent NbO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one VO6 octahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+3.29+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Nb+3.29+, and two equivalent V2+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nb+3.29+, and one V2+ atom.
DOI: 10.17188/1699706
title: Materials Data on Sm(ClO2)3 by Materials Project

description: Sm(O2Cl)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sm(O2Cl)3 sheet oriented in the (0, 1, 0) direction. Sm is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.42 Å. Both Sm–Cl bond lengths are 2.95 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one O and one Cl atom. The O–O bond length is 1.24 Å. The O–Cl bond length is 2.14 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.68 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Sm and one O atom. In the second Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent O atoms.
DOI: 10.17188/1699707
title: Materials Data on MgTeO4 by Materials Project

description: MgTeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TeO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent MgO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Te–O bond distances ranging from 1.87–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Te6+ atom.
DOI: 10.17188/1699708
title: Materials Data on Co(C4N3)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: 10.17188/1699709
title: Materials Data on Eu(AlZn)2 by Materials Project

description: Eu(ZnAl)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Zn and eight equivalent Al atoms. All Eu–Zn bond lengths are 3.24 Å. All Eu–Al bond lengths are 3.47 Å. Zn is bonded in a 9-coordinate geometry to four equivalent Eu, one Zn, and four equivalent Al atoms. The Zn–Zn bond length is 2.47 Å. All Zn–Al bond lengths are 2.61 Å. Al is bonded to four equivalent Eu and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing AlEu4Zn4 tetrahedra.
DOI: 10.17188/1699710
title: Materials Data on LuCo5Si3 by Materials Project

description: LuCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Lu3+ is bonded to six Si4- atoms to form distorted LuSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent LuSi6 pentagonal pyramids. There are four shorter (2.87 Å) and two longer (2.91 Å) Lu–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.30–2.32 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.29–2.31 Å. In the third Co+1.80+ site, Co+1.80+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.38 Å. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent LuSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent LuSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.31 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Lu3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Lu3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1699711
title: Materials Data on InFeRh2 by Materials Project

description: Rh2FeIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.72 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent In atoms. All Rh–In bond lengths are 2.72 Å. In is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.