cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309693
title: Materials Data on PmAg3 by Materials Project

description: PmAg3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Ag atoms. There are eight shorter (3.06 Å) and six longer (3.53 Å) Pm–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Pm and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing AgPm4Ag4 tetrahedra. All Ag–Ag bond lengths are 3.06 Å. In the second Ag site, Ag is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Ag atoms.
DOI: 10.17188/1309694
title: Materials Data on PmBiAu2 by Materials Project

description: PmAu2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.16 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Bi atoms. All Au–Bi bond lengths are 3.16 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1309695
title: Materials Data on PmBiPd2 by Materials Project

description: PmPd2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Bi atoms. All Pm–Pd bond lengths are 3.05 Å. All Pm–Bi bond lengths are 3.52 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Bi atoms. All Pd–Bi bond lengths are 3.05 Å. Bi is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Pd atoms.
DOI: 10.17188/1309696
title: Materials Data on CaPmCd2 by Materials Project

description: CaPmCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.32 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pm–Cd bond lengths are 3.32 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309697
title: Materials Data on CaPmAu2 by Materials Project

description: CaPmAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.17 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.17 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309698
title: Materials Data on PmCaHg2 by Materials Project

description: CaPmHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ca–Hg bond lengths are 3.29 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309699
title: Materials Data on CaPmRh2 by Materials Project

description: CaPmRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ca–Rh bond lengths are 3.01 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 3.01 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309700
title: Materials Data on CaPmPt2 by Materials Project

description: CaPmPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Ca–Pt bond lengths are 3.07 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pm–Pt bond lengths are 3.07 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309701
title: Materials Data on LiSc2Os by Materials Project

description: LiSc2Os is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to eight equivalent Sc and six equivalent Os atoms. All Li–Sc bond lengths are 2.83 Å. All Li–Os bond lengths are 3.27 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Os atoms. All Sc–Os bond lengths are 2.83 Å. Os is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Sc atoms.
DOI: 10.17188/1309702
title: Materials Data on CaPmZn2 by Materials Project

description: CaPmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ca–Zn bond lengths are 3.18 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pm–Zn bond lengths are 3.18 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Pm atoms.
DOI: 10.17188/1309704
title: Materials Data on PmCdAg2 by Materials Project

description: PmAg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent Cd atoms. All Pm–Ag bond lengths are 3.09 Å. All Pm–Cd bond lengths are 3.56 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Ag–Cd bond lengths are 3.09 Å. Cd is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Ag atoms.
DOI: 10.17188/1309705
title: Materials Data on AcAg2Sn by Materials Project

description: AcAg2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Sn atoms. All Ac–Ag bond lengths are 3.22 Å. All Ac–Sn bond lengths are 3.72 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Ac and four equivalent Sn atoms. All Ag–Sn bond lengths are 3.22 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Ag atoms.
DOI: 10.17188/1309706
title: Materials Data on PmCdAu2 by Materials Project

description: PmAu2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.08 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Au–Cd bond lengths are 3.08 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1309707
title: Materials Data on PmCdHg2 by Materials Project

description: PmHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pm–Hg bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.17 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1309708
title: Materials Data on ThNb4O12 by Materials Project

description: ThNb4O12 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to twelve O2- atoms to form ThO12 cuboctahedra that share corners with two equivalent ThO12 cuboctahedra, faces with four equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.59–2.80 Å. In the second Th4+ site, Th4+ is bonded to twelve O2- atoms to form distorted ThO12 cuboctahedra that share corners with three equivalent ThO12 cuboctahedra, faces with two equivalent ThO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Th–O bond distances ranging from 2.46–2.91 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with three ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–24°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–O bond distances ranging from 1.92–2.06 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with four ThO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Th4+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Th4+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1309709
title: Materials Data on AcSbAu2 by Materials Project

description: AcAu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Au and six equivalent Sb3- atoms. All Ac–Au bond lengths are 3.23 Å. All Ac–Sb bond lengths are 3.72 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ac3+ and four equivalent Sb3- atoms. All Au–Sb bond lengths are 3.23 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Ac3+ and eight equivalent Au atoms.
DOI: 10.17188/1309710
title: Materials Data on Er2ZnRu by Materials Project

description: Er2RuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Zn atoms. All Er–Ru bond lengths are 2.99 Å. All Er–Zn bond lengths are 2.99 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1309711
title: Materials Data on PmCdRh2 by Materials Project

description: PmRh2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 2.92 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Rh–Cd bond lengths are 2.92 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1309712
title: Materials Data on PmCdPt2 by Materials Project

description: PmPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Pm–Pt bond lengths are 2.99 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.99 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1309713
title: Materials Data on PmCdPd2 by Materials Project

description: PmPd2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Pm–Pd bond lengths are 2.99 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Pd–Cd bond lengths are 2.99 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1309714
title: Materials Data on PmCd3 by Materials Project

description: PmCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.16 Å) and six longer (3.65 Å) Pm–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Pm and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.16 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Cd atoms.
DOI: 10.17188/1309715
title: Materials Data on PmCu2Sn by Materials Project

description: PmCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sn atoms. All Pm–Cu bond lengths are 2.92 Å. All Pm–Sn bond lengths are 3.37 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Pm and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.92 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Cu atoms.
DOI: 10.17188/1309716
title: Materials Data on PmF3 by Materials Project

description: PmF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm3+ is bonded to twelve F1- atoms to form a mixture of edge, corner, and face-sharing PmF12 cuboctahedra. There are eight shorter (2.50 Å) and four longer (2.66 Å) Pm–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Pm3+ atoms to form a mixture of distorted edge and corner-sharing FPm4 tetrahedra. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Pm3+ atoms.
DOI: 10.17188/1309717
title: Materials Data on PmDyMg2 by Materials Project

description: Mg2DyPm 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 four equivalent Dy and four equivalent Pm atoms. All Mg–Dy bond lengths are 3.31 Å. All Mg–Pm bond lengths are 3.31 Å. Dy is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1309718
title: Materials Data on PmGaAg2 by Materials Project

description: PmAg2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Ga atoms. All Pm–Ag bond lengths are 3.02 Å. All Pm–Ga bond lengths are 3.49 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Ag–Ga bond lengths are 3.02 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Ag atoms.
DOI: 10.17188/1309719
title: Materials Data on PmGaAu2 by Materials Project

description: PmAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.03 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Au–Ga bond lengths are 3.03 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1309720
title: Materials Data on PmGaCu2 by Materials Project

description: PmCu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Ga atoms. All Pm–Cu bond lengths are 2.85 Å. All Pm–Ga bond lengths are 3.29 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Pm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.85 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Cu atoms.
DOI: 10.17188/1309721
title: Materials Data on CaCeMg2 by Materials Project

description: CaMg2Ce is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Ca–Mg bond lengths are 3.41 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms. All Mg–Ce bond lengths are 3.41 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1309722
title: Materials Data on PmGeAu2 by Materials Project

description: PmAu2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ge atoms. All Au–Ge bond lengths are 3.04 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1309723
title: Materials Data on PmH3 by Materials Project

description: PmH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.32 Å) and six longer (2.68 Å) Pm–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Pm3+ atoms to form HPm4 tetrahedra that share corners with twelve equivalent HPm6 octahedra, corners with sixteen equivalent HPm4 tetrahedra, edges with six equivalent HPm4 tetrahedra, and faces with four equivalent HPm6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Pm3+ atoms to form HPm6 octahedra that share corners with six equivalent HPm6 octahedra, corners with twenty-four equivalent HPm4 tetrahedra, edges with twelve equivalent HPm6 octahedra, and faces with eight equivalent HPm4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1309724
title: Materials Data on Ti2CoTc by Materials Project

description: Ti2TcCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Co atoms. All Ti–Tc bond lengths are 2.63 Å. All Ti–Co bond lengths are 2.63 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1309725
title: Materials Data on PmHgAu2 by Materials Project

description: PmAu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pm–Au bond lengths are 3.09 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Hg atoms. All Au–Hg bond lengths are 3.09 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1309726
title: Materials Data on PmHgRh2 by Materials Project

description: PmRh2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh and six equivalent Hg atoms. All Pm–Rh bond lengths are 2.93 Å. All Pm–Hg bond lengths are 3.38 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Hg atoms. All Rh–Hg bond lengths are 2.93 Å. Hg is bonded in a distorted body-centered cubic geometry to six equivalent Pm and eight equivalent Rh atoms.
DOI: 10.17188/1309727
title: Materials Data on Er2ZnTc by Materials Project

description: Er2TcZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms. All Er–Tc bond lengths are 3.00 Å. All Er–Zn bond lengths are 3.00 Å. Tc is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1309728
title: Materials Data on Er2Mg by Materials Project

description: Er2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 8-coordinate geometry to eight Er atoms. There are a spread of Mg–Er bond distances ranging from 3.30–3.34 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Mg and six Er atoms to form a mixture of distorted corner, edge, and face-sharing ErEr6Mg6 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.60 Å. In the second Er site, Er is bonded to two equivalent Mg and ten Er atoms to form a mixture of distorted corner, edge, and face-sharing ErEr10Mg2 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.60 Å) Er–Er bond lengths.
DOI: 10.17188/1309729
title: Materials Data on PmInCu2 by Materials Project

description: PmCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Pm–Cu bond lengths are 2.92 Å. All Pm–In bond lengths are 3.37 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent In atoms. All Cu–In bond lengths are 2.92 Å. In is bonded in a 8-coordinate geometry to six equivalent Pm and eight equivalent Cu atoms.