cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195592
title: Materials Data on U3Co4Ge7 by Materials Project

description: U3Co4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Ge atoms to form a mixture of distorted corner and face-sharing UGe12 cuboctahedra. There are four shorter (2.93 Å) and eight longer (3.04 Å) U–Ge bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to eight Co and eight Ge atoms. There are four shorter (2.95 Å) and four longer (3.29 Å) U–Co bond lengths. There are four shorter (3.04 Å) and four longer (3.26 Å) U–Ge bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.44 Å. In the second Co site, Co is bonded in a 5-coordinate geometry to four equivalent U and five Ge atoms. There are four shorter (2.30 Å) and one longer (2.32 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a square co-planar geometry to four equivalent U atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four U and two equivalent Co atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Co atoms.
DOI: 10.17188/1195593
title: Materials Data on CaPbF6 by Materials Project

description: CaPbF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent PbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–F bond lengths are 2.27 Å. Pb4+ is bonded to six equivalent F1- atoms to form PbF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one Ca2+ and one Pb4+ atom.
DOI: 10.17188/1195594
title: Materials Data on SrPrO3 by Materials Project

description: SrPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Pr–O bond distances ranging from 2.34–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Pr4+ atoms to form distorted corner-sharing OSr2Pr2 trigonal pyramids.
DOI: 10.17188/1195595
title: Materials Data on As2Pd by Materials Project

description: PdAs2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent As2- atoms to form PdAs6 octahedra that share corners with twelve equivalent PdAs6 octahedra and corners with six equivalent AsAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 64°. All Pd–As bond lengths are 2.54 Å. As2- is bonded to three equivalent Pd4+ and one As2- atom to form AsAsPd3 tetrahedra that share corners with three equivalent PdAs6 octahedra and corners with fifteen equivalent AsAsPd3 tetrahedra. The corner-sharing octahedral tilt angles are 78°. The As–As bond length is 2.46 Å.
DOI: 10.17188/1195596
title: Materials Data on Sn7Ir5 by Materials Project

description: Ir5Sn7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.72–2.88 Å. In the second Ir site, Ir is bonded in a square pyramidal geometry to five Sn atoms. All Ir–Sn bond lengths are 2.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ir atoms to form distorted edge-sharing SnIr4 tetrahedra. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms.
DOI: 10.17188/1195597
title: Materials Data on PuB4 by Materials Project

description: PuB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu6+ is bonded in a 12-coordinate geometry to eighteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.72–3.03 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to four equivalent Pu6+ and five B+1.50- atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu6+ and five B+1.50- atoms. There is one shorter (1.71 Å) and two longer (1.82 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a distorted trigonal planar geometry to six equivalent Pu6+ and three B+1.50- atoms. The B–B bond length is 1.75 Å.
DOI: 10.17188/1195598
title: Materials Data on YbIn3 by Materials Project

description: YbIn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded to twelve equivalent In atoms to form YbIn12 cuboctahedra that share corners with twelve equivalent YbIn12 cuboctahedra, edges with twenty-four equivalent InYb4In8 cuboctahedra, faces with six equivalent YbIn12 cuboctahedra, and faces with twelve equivalent InYb4In8 cuboctahedra. All Yb–In bond lengths are 3.31 Å. In is bonded to four equivalent Yb and eight equivalent In atoms to form distorted InYb4In8 cuboctahedra that share corners with twelve equivalent InYb4In8 cuboctahedra, edges with eight equivalent YbIn12 cuboctahedra, edges with sixteen equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with fourteen equivalent InYb4In8 cuboctahedra. All In–In bond lengths are 3.31 Å.
DOI: 10.17188/1195599
title: Materials Data on Gd2O3 by Materials Project

description: Gd2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Gd3+ atoms to form OGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent OGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent OGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent OGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°.
DOI: 10.17188/1195600
title: Materials Data on U4Si6Tc7 by Materials Project

description: U4Tc7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U+3.25+ is bonded in a hexagonal planar geometry to six equivalent Tc3- atoms. All U–Tc bond lengths are 2.91 Å. There are two inequivalent Tc3- sites. In the first Tc3- site, Tc3- is bonded to four equivalent U+3.25+, four equivalent Tc3-, and four equivalent Si+1.33+ atoms to form distorted TcU4Si4Tc4 cuboctahedra that share corners with four equivalent TcU4Si4Tc4 cuboctahedra, corners with four equivalent TcSi6 octahedra, edges with eight equivalent TcU4Si4Tc4 cuboctahedra, and faces with six equivalent TcU4Si4Tc4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Tc–Tc bond lengths are 2.91 Å. All Tc–Si bond lengths are 2.58 Å. In the second Tc3- site, Tc3- is bonded to six equivalent Si+1.33+ atoms to form corner-sharing TcSi6 octahedra. All Tc–Si bond lengths are 2.55 Å. Si+1.33+ is bonded in a 5-coordinate geometry to five Tc3- atoms.
DOI: 10.17188/1195601
title: Materials Data on LaRuO3 by Materials Project

description: LaRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. Ru3+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.10 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ru3+ atoms to form distorted corner-sharing OLa2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ru3+ atoms.
DOI: 10.17188/1195602
title: Materials Data on Mn2Ge by Materials Project

description: Mn2Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Mn and five equivalent Ge atoms to form a mixture of corner and face-sharing MnMn6Ge5 trigonal bipyramids. All Mn–Mn bond lengths are 2.73 Å. There are three shorter (2.41 Å) and two longer (2.55 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight Mn and six equivalent Ge atoms. Both Mn–Mn bond lengths are 2.55 Å. All Mn–Ge bond lengths are 2.73 Å. Ge is bonded in a 11-coordinate geometry to eleven Mn atoms.
DOI: 10.17188/1195603
title: Materials Data on MnCu2GeS4 by Materials Project

description: Cu2MnGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.39–2.42 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMnCu2Ge tetrahedra. In the third S2- site, S2- is bonded to one Mn2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing SMnCu2Ge tetrahedra.
DOI: 10.17188/1195604
title: Materials Data on In2CuO4 by Materials Project

description: CuIn2O4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. In3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.59 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cu2+ and four equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.
DOI: 10.17188/1195605
title: Materials Data on LuTiSi by Materials Project

description: LuTiSi 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 Si atoms. There are four shorter (2.91 Å) and one longer (3.04 Å) Lu–Si bond lengths. Ti is bonded to four equivalent Si atoms to form a mixture of distorted edge and corner-sharing TiSi4 cuboctahedra. All Ti–Si bond lengths are 2.70 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ti atoms.
DOI: 10.17188/1195606
title: Materials Data on SrIn4Ni by Materials Project

description: SrNiIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Sr–Ni bond lengths are 3.48 Å. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.59–2.79 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Sr, three equivalent Ni, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Sr, one Ni, and four equivalent In atoms. All In–In bond lengths are 3.22 Å. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Sr and six In atoms.
DOI: 10.17188/1195607
title: Materials Data on TlTe by Materials Project

description: TlTe crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Tl–Te bond distances ranging from 3.49–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.78 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.50–3.72 Å. There are five inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.15 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are a spread of Te–Te bond distances ranging from 3.01–3.28 Å. In the third Te1- site, Te1- is bonded to four Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.04 Å) and two longer (3.15 Å) Te–Te bond lengths. In the fourth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom. In the fifth Te1- site, Te1- is bonded in a 9-coordinate geometry to eight Tl1+ and one Te1- atom.
DOI: 10.17188/1195608
title: Materials Data on Er(Fe2Ge)2 by Materials Project

description: ErFe4Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Ge atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. There are two shorter (2.93 Å) and four longer (2.97 Å) Er–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Er, four Fe, and three equivalent Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. All Fe–Ge bond lengths are 2.41 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent Er, four Fe, and four equivalent Ge atoms. The Fe–Fe bond length is 2.66 Å. There are a spread of Fe–Ge bond distances ranging from 2.46–2.66 Å. Ge is bonded in a 10-coordinate geometry to three equivalent Er and seven Fe atoms.
DOI: 10.17188/1195609
title: Materials Data on MnSnPd2 by Materials Project

description: Pd2MnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.79 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.79 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1195610
title: Materials Data on EuAgP by Materials Project

description: EuAgP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to six equivalent Ag1+ and six equivalent P3- atoms to form a mixture of edge and face-sharing EuAg6P6 cuboctahedra. All Eu–Ag bond lengths are 3.24 Å. All Eu–P bond lengths are 3.24 Å. Ag1+ is bonded in a distorted trigonal planar geometry to six equivalent Eu2+ and three equivalent P3- atoms. All Ag–P bond lengths are 2.54 Å. P3- is bonded in a 3-coordinate geometry to six equivalent Eu2+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1195611
title: Materials Data on Pb by Materials Project

description: Pb is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb is bonded to twelve equivalent Pb atoms to form a mixture of corner, edge, and face-sharing PbPb12 cuboctahedra. All Pb–Pb bond lengths are 3.57 Å.
DOI: 10.17188/1195612
title: Materials Data on Li2FeCu(CN)6 by Materials Project

description: (Li)2FeCu(CN)6 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of four iron molecules, eight lithium molecules, and four Cu(CN)6 clusters. In each Cu(CN)6 cluster, Cu1+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cu–N bond lengths are 2.07 Å. C2+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.
DOI: 10.17188/1195614
title: Materials Data on Pu3Ga by Materials Project

description: Pu3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Ga atoms to form distorted PuPu8Ga4 cuboctahedra that share corners with twelve equivalent PuPu8Ga4 cuboctahedra, edges with eight equivalent GaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ga4 cuboctahedra, faces with four equivalent GaPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ga4 cuboctahedra. All Pu–Pu bond lengths are 2.92 Å. All Pu–Ga bond lengths are 2.92 Å. Ga is bonded to twelve equivalent Pu atoms to form GaPu12 cuboctahedra that share corners with twelve equivalent GaPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ga4 cuboctahedra, faces with six equivalent GaPu12 cuboctahedra, and faces with twelve equivalent PuPu8Ga4 cuboctahedra.
DOI: 10.17188/1195615
title: Materials Data on La3Ga by Materials Project

description: La3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Ga atoms to form distorted LaLa8Ga4 cuboctahedra that share corners with twelve equivalent LaLa8Ga4 cuboctahedra, edges with eight equivalent GaLa12 cuboctahedra, edges with sixteen equivalent LaLa8Ga4 cuboctahedra, faces with four equivalent GaLa12 cuboctahedra, and faces with fourteen equivalent LaLa8Ga4 cuboctahedra. All La–La bond lengths are 3.49 Å. All La–Ga bond lengths are 3.49 Å. Ga is bonded to twelve equivalent La atoms to form GaLa12 cuboctahedra that share corners with twelve equivalent GaLa12 cuboctahedra, edges with twenty-four equivalent LaLa8Ga4 cuboctahedra, faces with six equivalent GaLa12 cuboctahedra, and faces with twelve equivalent LaLa8Ga4 cuboctahedra.
DOI: 10.17188/1195616
title: Materials Data on SrPbO3 by Materials Project

description: SrPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.01 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. All Pb–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OSr2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Pb4+ atoms.
DOI: 10.17188/1195617
title: Materials Data on ZrMo2 by Materials Project

description: Mo2Zr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Mo atoms. All Zr–Mo bond lengths are 3.16 Å. Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form a mixture of corner, edge, and face-sharing MoZr6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.70 Å.
DOI: 10.17188/1195618
title: Materials Data on NdNiSn by Materials Project

description: NdNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Nd–Ni bond distances ranging from 3.07–3.45 Å. There are a spread of Nd–Sn bond distances ranging from 3.20–3.31 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.65–2.83 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.
DOI: 10.17188/1195624
title: Materials Data on LaInCu2 by Materials Project

description: LaInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All La–Cu bond lengths are 2.98 Å. All La–In bond lengths are 3.44 Å. Cu is bonded in a body-centered cubic geometry to four equivalent La and four equivalent In atoms. All Cu–In bond lengths are 2.98 Å. In is bonded in a 8-coordinate geometry to six equivalent La and eight equivalent Cu atoms.
DOI: 10.17188/1195625
title: Materials Data on ScSiRh by Materials Project

description: ScRhSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent Si atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.12 Å. There are two shorter (2.83 Å) and three longer (2.86 Å) Sc–Si bond lengths. Rh is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Si atoms. There are three shorter (2.45 Å) and one longer (2.49 Å) Rh–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent Sc and four equivalent Rh atoms.