cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195128
title: Materials Data on YCuSb2 by Materials Project

description: YCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.18 Å) and four longer (3.28 Å) Y–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.68 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.05 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1195129
title: Materials Data on Sr3PbO by Materials Project

description: Sr3PbO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded in a linear geometry to four equivalent Pb and two equivalent O atoms. All Sr–Pb bond lengths are 3.69 Å. Both Sr–O bond lengths are 2.61 Å. Pb is bonded to twelve equivalent Sr atoms to form PbSr12 cuboctahedra that share corners with twelve equivalent PbSr12 cuboctahedra, faces with six equivalent PbSr12 cuboctahedra, and faces with eight equivalent OSr6 octahedra. O is bonded to six equivalent Sr atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and faces with eight equivalent PbSr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195130
title: Materials Data on Gd2MgGe2 by Materials Project

description: Gd2MgGe2 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 Ge atoms. All Mg–Ge bond lengths are 2.90 Å. Gd is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are two shorter (2.98 Å) and four longer (3.10 Å) Gd–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Gd, and one Ge atom. The Ge–Ge bond length is 2.55 Å.
DOI: 10.17188/1195131
title: Materials Data on YInCu2 by Materials Project

description: YCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Y–Cu bond lengths are 2.88 Å. All Y–In bond lengths are 3.32 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent In atoms. All Cu–In bond lengths are 2.88 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Cu atoms.
DOI: 10.17188/1195132
title: Materials Data on Pu2SnPt2 by Materials Project

description: Pu2Pt2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.82 Å) and four longer (2.97 Å) Pu–Pt bond lengths. All Pu–Sn bond lengths are 3.39 Å. Pt is bonded in a 6-coordinate geometry to six equivalent Pu, one Pt, and two equivalent Sn atoms. The Pt–Pt bond length is 2.86 Å. Both Pt–Sn bond lengths are 3.01 Å. Sn is bonded to eight equivalent Pu and four equivalent Pt atoms to form a mixture of face and corner-sharing SnPu8Pt4 cuboctahedra.
DOI: 10.17188/1195133
title: Materials Data on CeBPd3 by Materials Project

description: CePd3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to twelve equivalent Pd atoms to form CePd12 cuboctahedra that share corners with twelve equivalent CePd12 cuboctahedra, faces with six equivalent CePd12 cuboctahedra, and faces with eight equivalent BPd6 octahedra. All Ce–Pd bond lengths are 3.10 Å. Pd is bonded to four equivalent Ce and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing PdCe4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pd–B bond lengths are 2.19 Å. B is bonded to six equivalent Pd atoms to form BPd6 octahedra that share corners with six equivalent BPd6 octahedra and faces with eight equivalent CePd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195134
title: Materials Data on Sc2Cu2Ge4O13 by Materials Project

description: Cu2Sc2Ge4O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six equivalent ScO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. All Ge–O bond lengths are 1.77 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ge–O bond distances ranging from 1.73–1.79 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ScO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one Cu2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.
DOI: 10.17188/1195135
title: Materials Data on PrC2 by Materials Project

description: PrC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a distorted q4 geometry to ten equivalent C2- atoms. There are two shorter (2.61 Å) and eight longer (2.82 Å) Pr–C bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Pr4+ and one C2- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1195136
title: Materials Data on Dy2Ti3Si4 by Materials Project

description: Dy2Ti3Si4 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Dy3+ is bonded to seven Si4- atoms to form distorted DySi7 pentagonal bipyramids that share corners with four equivalent TiSi6 octahedra, corners with six equivalent DySi7 pentagonal bipyramids, corners with five equivalent TiSi6 pentagonal pyramids, edges with three equivalent DySi7 pentagonal bipyramids, edges with two equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, faces with two equivalent DySi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Dy–Si bond distances ranging from 2.83–3.13 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form distorted TiSi6 pentagonal pyramids that share corners with three equivalent TiSi6 octahedra, corners with five equivalent DySi7 pentagonal bipyramids, corners with four equivalent TiSi6 pentagonal pyramids, edges with two equivalent DySi7 pentagonal bipyramids, edges with four equivalent TiSi6 pentagonal pyramids, faces with two equivalent TiSi6 octahedra, and faces with four equivalent DySi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–Si bond distances ranging from 2.56–2.75 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six Si4- atoms to form TiSi6 octahedra that share corners with four equivalent TiSi6 octahedra, corners with eight equivalent DySi7 pentagonal bipyramids, corners with six equivalent TiSi6 pentagonal pyramids, faces with four equivalent DySi7 pentagonal bipyramids, and faces with four equivalent TiSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Si bond distances ranging from 2.69–2.79 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+, five Ti+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four Ti+3.33+, and one Si4- atom.
DOI: 10.17188/1195137
title: Materials Data on ZrCuSi2 by Materials Project

description: ZrCuSi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Cu and eight Si atoms to form distorted ZrCu4Si8 cuboctahedra that share corners with four equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, edges with eight equivalent CuZr4Cu4Si4 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with four equivalent CuZr4Cu4Si4 cuboctahedra. All Zr–Cu bond lengths are 3.04 Å. There are four shorter (2.76 Å) and four longer (2.82 Å) Zr–Si bond lengths. Cu is bonded to four equivalent Zr, four equivalent Cu, and four equivalent Si atoms to form CuZr4Cu4Si4 cuboctahedra that share corners with four equivalent CuZr4Cu4Si4 cuboctahedra, edges with eight equivalent ZrCu4Si8 cuboctahedra, faces with four equivalent ZrCu4Si8 cuboctahedra, and faces with eight equivalent CuZr4Cu4Si4 cuboctahedra. All Cu–Cu bond lengths are 2.62 Å. All Cu–Si bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Cu atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å.
DOI: 10.17188/1195138
title: Materials Data on Al8Cr5 by Materials Project

description: Al8Cr5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to nine Cr and three equivalent Al atoms. There are a spread of Cr–Cr bond distances ranging from 2.30–2.71 Å. All Cr–Al bond lengths are 2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Al atoms. There are three shorter (2.58 Å) and two longer (2.81 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.51–2.72 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Al atoms. Both Cr–Cr bond lengths are 2.82 Å. There are a spread of Cr–Al bond distances ranging from 2.55–2.64 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Cr–Al bond distances ranging from 2.60–2.88 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted cuboctahedral geometry to three equivalent Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four Cr and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–3.04 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Cr and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.86 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to three Cr and eight Al atoms. Both Al–Al bond lengths are 2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to five Cr and six Al atoms. Both Al–Al bond lengths are 2.79 Å.
DOI: 10.17188/1195139
title: Materials Data on Co2CuGe2 by Materials Project

description: Co2CuGe2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to two equivalent Co, four equivalent Cu, and five Ge atoms. Both Co–Co bond lengths are 2.59 Å. All Co–Cu bond lengths are 2.54 Å. There are a spread of Co–Ge bond distances ranging from 2.38–2.52 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to four Co and six Ge atoms. Both Co–Co bond lengths are 2.51 Å. There are two shorter (2.39 Å) and four longer (2.44 Å) Co–Ge bond lengths. Cu is bonded to four equivalent Co, two equivalent Cu, and six Ge atoms to form a mixture of corner, edge, and face-sharing CuCo4Cu2Ge6 cuboctahedra. Both Cu–Cu bond lengths are 2.51 Å. There are four shorter (2.65 Å) and two longer (2.82 Å) Cu–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Co and two equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Co and four equivalent Cu atoms.
DOI: 10.17188/1195140
title: Materials Data on Ba2InO3F by Materials Project

description: Ba2InO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Ba–O bond lengths are 2.72 Å. There are one shorter (2.73 Å) and four longer (3.07 Å) Ba–F bond lengths. In3+ is bonded in a 5-coordinate geometry to five O2- and one F1- atom. There are one shorter (2.13 Å) and four longer (2.15 Å) In–O bond lengths. The In–F bond length is 2.78 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 11°. F1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.
DOI: 10.17188/1195141
title: Materials Data on LaGeBO5 by Materials Project

description: LaBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.76 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+, one B3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent La3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ge4+ atom.
DOI: 10.17188/1195142
title: Materials Data on Gd3PbC by Materials Project

description: Gd3PbC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Gd3Pb framework. In the Gd3Pb framework, Gd is bonded in a linear geometry to two equivalent Pb atoms. Both Gd–Pb bond lengths are 2.89 Å. Pb is bonded to six equivalent Gd atoms to form corner-sharing PbGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195143
title: Materials Data on LuTiGe by Materials Project

description: LuTiGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.91 Å) and one longer (3.04 Å) Lu–Ge bond lengths. Ti is bonded to four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing TiGe4 cuboctahedra. All Ti–Ge bond lengths are 2.76 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ti atoms.
DOI: 10.17188/1195144
title: Materials Data on NdIr3 by Materials Project

description: NdIr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Ir atoms to form a mixture of corner and face-sharing NdIr12 cuboctahedra. All Nd–Ir bond lengths are 2.92 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Nd atoms.
DOI: 10.17188/1195145
title: Materials Data on CeIn5Co by Materials Project

description: CeCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.29 Å) Ce–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.73 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. All In–In bond lengths are 3.29 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and four longer (3.28 Å) In–In bond lengths.
DOI: 10.17188/1195146
title: Materials Data on Sn2Pt by Materials Project

description: PtSn2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Pt–Sn bond lengths are 2.84 Å. Sn is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing SnPt4 tetrahedra.
DOI: 10.17188/1195147
title: Materials Data on TiFe2Sn by Materials Project

description: Fe2TiSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Sn atoms. All Ti–Fe bond lengths are 2.62 Å. All Ti–Sn bond lengths are 3.02 Å. Fe is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Fe–Sn bond lengths are 2.62 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Fe atoms.
DOI: 10.17188/1195148
title: Materials Data on K4BaU3O12 by Materials Project

description: BaK4U3O12 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, faces with two equivalent BaO6 octahedra, and faces with six equivalent UO6 octahedra. There are six shorter (3.15 Å) and six longer (3.17 Å) K–O bond lengths. Ba2+ is bonded to six equivalent O2- atoms to form BaO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.53 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent UO6 octahedra, and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.23 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ba2+, and one U6+ atom.
DOI: 10.17188/1195149
title: Materials Data on GdTl by Materials Project

description: GdTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1195150
title: Materials Data on LuMnSi by Materials Project

description: LuMnSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Mn and five equivalent Si atoms. There are a spread of Lu–Mn bond distances ranging from 2.94–3.23 Å. There are two shorter (2.86 Å) and three longer (2.91 Å) Lu–Si bond lengths. Mn is bonded in a 4-coordinate geometry to six equivalent Lu and four equivalent Si atoms. There are a spread of Mn–Si bond distances ranging from 2.45–2.65 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Mn atoms.
DOI: 10.17188/1195151
title: Materials Data on CaIn2Cu by Materials Project

description: CaCuIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Cu and ten equivalent In atoms. There are one shorter (3.04 Å) and two longer (3.26 Å) Ca–Cu bond lengths. There are a spread of Ca–In bond distances ranging from 3.28–3.53 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.81 Å) Cu–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Cu atoms.