cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653406
title: Materials Data on Tm4MgCo by Materials Project

description: MgTm4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Tm atoms to form a mixture of face and corner-sharing MgTm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Tm bond distances ranging from 3.23–3.47 Å. There are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Tm, and three equivalent Co atoms. All Tm–Tm bond lengths are 3.41 Å. All Tm–Co bond lengths are 2.73 Å. In the second Tm site, Tm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Tm, and two equivalent Co atoms. All Tm–Tm bond lengths are 3.54 Å. Both Tm–Co bond lengths are 2.73 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Tm, and two equivalent Co atoms. All Tm–Tm bond lengths are 3.54 Å. Both Tm–Co bond lengths are 3.41 Å. Co is bonded in a 6-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1653407
title: Materials Data on Er2BiO2 by Materials Project

description: Er2BiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Er–Bi bond lengths are 3.56 Å. All Er–O bond lengths are 2.21 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Er atoms. O is bonded to four equivalent Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra.
DOI: 10.17188/1653408
title: Materials Data on MgScIr2 by Materials Project

description: MgScIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Mg–Ir bond lengths are 2.75 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Sc–Ir bond lengths are 2.75 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.
DOI: 10.17188/1653410
title: Materials Data on H4NF3 by Materials Project

description: NH4F3 crystallizes in the tetragonal I4_1/a space group. The structure is one-dimensional and consists of eight NH4F3 ribbons oriented in the (1, 0, 0) direction. N1- is bonded in a linear geometry to two equivalent H1+ atoms. Both N–H bond lengths are 1.16 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N1- and one F1- atom. The H–F bond length is 1.30 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.10 Å) and one longer (1.20 Å) H–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two H1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent H1+ atoms.
DOI: 10.17188/1653411
title: Materials Data on Dy2MgPd2 by Materials Project

description: MgDy2Pd2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent Pd atoms. All Mg–Pd bond lengths are 2.96 Å. Dy is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are two shorter (2.88 Å) and four longer (3.02 Å) Dy–Pd bond lengths. Pd is bonded in a 9-coordinate geometry to two equivalent Mg and six equivalent Dy atoms.
DOI: 10.17188/1653412
title: Materials Data on Mg14TiFe by Materials Project

description: Mg14TiFe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent TiMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with sixteen MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.16 Å. Both Mg–Fe bond lengths are 3.15 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with sixteen MgMg10Ti2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.20 Å. Both Mg–Ti bond lengths are 3.15 Å. In the third Mg site, Mg is bonded to ten Mg, one Ti, and one Fe atom to form distorted MgMg10TiFe cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent TiMg12 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with fourteen MgMg10Fe2 cuboctahedra, a faceface with one TiMg12 cuboctahedra, a faceface with one FeMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.28 Å. The Mg–Ti bond length is 3.08 Å. The Mg–Fe bond length is 3.00 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg10Fe2 cuboctahedra, faces with three equivalent TiMg12 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with fourteen MgMg10Fe2 cuboctahedra. Ti is bonded to twelve Mg atoms to form TiMg12 cuboctahedra that share corners with six equivalent TiMg12 cuboctahedra, corners with twelve equivalent MgMg10Fe2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eighteen MgMg10Ti2 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve equivalent MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Fe2 cuboctahedra, faces with two equivalent TiMg12 cuboctahedra, and faces with eighteen MgMg10Fe2 cuboctahedra.
DOI: 10.17188/1653414
title: Materials Data on CeSe2 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: 10.17188/1653416
title: Materials Data on KAs2Rh by Materials Project

description: KRhAs2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As2- atoms. All K–As bond lengths are 3.51 Å. Rh3+ is bonded to four equivalent As2- atoms to form corner-sharing RhAs4 tetrahedra. All Rh–As bond lengths are 2.36 Å. As2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1653417
title: Materials Data on Co(ReO3)2 by Materials Project

description: CoRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent ReO6 octahedra, corners with four equivalent CoO6 octahedra, an edgeedge with one ReO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.89 Å) and four longer (2.07 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Re5+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Re5+ and one Co2+ atom.
DOI: 10.17188/1653418
title: Materials Data on Na3Fe(SO4)3 by Materials Project

description: Na3Fe(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.02 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one S6+ atom.
DOI: 10.17188/1653419
title: Materials Data on Ti7Fe13O30 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: 10.17188/1653420
title: Materials Data on Tm4CdNi by Materials Project

description: Tm4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Tm, three equivalent Ni, and three equivalent Cd atoms. All Tm–Tm bond lengths are 3.42 Å. All Tm–Ni bond lengths are 2.75 Å. All Tm–Cd bond lengths are 3.37 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to four equivalent Tm, two equivalent Ni, and two equivalent Cd atoms. All Tm–Tm bond lengths are 3.54 Å. Both Tm–Ni bond lengths are 2.75 Å. Both Tm–Cd bond lengths are 3.44 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to ten Tm, two equivalent Ni, and two equivalent Cd atoms. All Tm–Tm bond lengths are 3.49 Å. Both Tm–Ni bond lengths are 3.42 Å. Both Tm–Cd bond lengths are 3.18 Å. Ni is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.07 Å.
DOI: 10.17188/1653421
title: Materials Data on Li2VO2F 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: 10.17188/1653422
title: Materials Data on MgNi3B by Materials Project

description: MgNi3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ni atoms to form MgNi12 cuboctahedra that share corners with twelve equivalent MgNi12 cuboctahedra, faces with six equivalent MgNi12 cuboctahedra, and faces with eight equivalent BNi6 octahedra. All Mg–Ni bond lengths are 2.73 Å. Ni is bonded to four equivalent Mg and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing NiMg4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ni–B bond lengths are 1.93 Å. B is bonded to six equivalent Ni atoms to form BNi6 octahedra that share corners with six equivalent BNi6 octahedra and faces with eight equivalent MgNi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1653423
title: Materials Data on Ti3Fe2Te(PO4)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: 10.17188/1653424
title: Materials Data on K3AsSe4 by Materials Project

description: K3AsSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.83 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.76 Å. As5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.36 Å) and one longer (2.38 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second Se2- site, Se2- is bonded to five K1+ and one As5+ atom to form edge-sharing SeK5As octahedra. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one As5+ atom.
DOI: 10.17188/1653425
title: Materials Data on Zn5Se4S by Materials Project

description: Zn5Se4S is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to three equivalent Se2- and one S2- atom to form corner-sharing ZnSe3S tetrahedra. All Zn–Se bond lengths are 2.49 Å. The Zn–S bond length is 2.37 Å. In the second Zn2+ site, Zn2+ is bonded to one Se2- and three equivalent S2- atoms to form corner-sharing ZnSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. All Zn–S bond lengths are 2.44 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.49 Å) Zn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form SeZn4 tetrahedra that share corners with three equivalent SZn4 tetrahedra and corners with nine SeZn4 tetrahedra. S2- is bonded to four Zn2+ atoms to form SZn4 tetrahedra that share corners with six SeZn4 tetrahedra and corners with six equivalent SZn4 tetrahedra.
DOI: 10.17188/1653426
title: Materials Data on Na2H4WO6 by Materials Project

description: H4Na2WO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent WO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, an edgeedge with one NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.44–2.54 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three equivalent WO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.33–2.40 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of W–O bond distances ranging from 1.80–1.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1653433
title: Materials Data on Ba2ZnSb2F by Materials Project

description: Ba2ZnSb2F crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ba2ZnSb2F ribbon oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted single-bond geometry to one Sb+2.50- and one F1- atom. The Ba–Sb bond length is 3.46 Å. The Ba–F bond length is 2.45 Å. Zn2+ is bonded in a linear geometry to two equivalent Sb+2.50- atoms. Both Zn–Sb bond lengths are 2.54 Å. Sb+2.50- is bonded in a linear geometry to one Ba2+ and one Zn2+ atom. F1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1653434
title: Materials Data on Fe2Co9N8 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: 10.17188/1653435
title: Materials Data on CaMg15 by Materials Project

description: CaMg15 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with six equivalent CaMg12 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.27 Å) Ca–Mg bond lengths. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgCaMg11 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, and faces with eighteen MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.33 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with fourteen MgCa2Mg10 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the fourth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.30 Å. In the fifth Mg site, Mg is bonded to one Ca and eleven Mg atoms to form distorted MgCaMg11 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CaMg12 cuboctahedra, and faces with nineteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCaMg11 cuboctahedra, edges with eighteen MgCaMg11 cuboctahedra, faces with three equivalent CaMg12 cuboctahedra, and faces with seventeen MgMg12 cuboctahedra.
DOI: 10.17188/1653436
title: Materials Data on Mg2MnMo3S8 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: 10.17188/1653437
title: Materials Data on SmGdIn2 by Materials Project

description: GdSmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Gd–In bond lengths are 3.31 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sm atoms.