cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1310095
title: Materials Data on NbGeRu2 by Materials Project

description: NbRu2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.70 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.70 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1310096
title: Materials Data on Ta2VOs by Materials Project

description: Ta2VOs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Os atoms. All Ta–V bond lengths are 2.75 Å. All Ta–Os bond lengths are 2.75 Å. V is bonded in a distorted body-centered cubic geometry to eight equivalent Ta and six equivalent Os atoms. All V–Os bond lengths are 3.17 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ta and six equivalent V atoms.
DOI: 10.17188/1310097
title: Materials Data on HfAlRh2 by Materials Project

description: HfRh2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Hf–Rh bond lengths are 2.73 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Al atoms. All Rh–Al bond lengths are 2.73 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1310098
title: Materials Data on NbSiTc2 by Materials Project

description: NbTc2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.68 Å. Tc3- is bonded in a distorted body-centered cubic geometry to four equivalent Nb2+ and four equivalent Si4+ atoms. All Tc–Si bond lengths are 2.68 Å. Si4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1310099
title: Materials Data on HoCdPt2 by Materials Project

description: HoPt2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Pt atoms. All Ho–Pt bond lengths are 2.93 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Cd atoms. All Pt–Cd bond lengths are 2.93 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1310100
title: Materials Data on Ho2AlZn by Materials Project

description: Ho2ZnAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Al atoms. All Ho–Zn bond lengths are 3.10 Å. All Ho–Al bond lengths are 3.10 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1310101
title: Materials Data on Yb3N2 by Materials Project

description: Yb3N2 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb2+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing YbN4 trigonal pyramids. There are two shorter (2.39 Å) and two longer (2.49 Å) Yb–N bond lengths. N3- is bonded to six equivalent Yb2+ atoms to form a mixture of distorted face, edge, and corner-sharing NYb6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°.
DOI: 10.17188/1310102
title: Materials Data on Yb2AlGe3 by Materials Project

description: Yb2AlGe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to three equivalent Al and seven Ge atoms. There are one shorter (3.31 Å) and two longer (3.34 Å) Yb–Al bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.04–3.21 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.04–3.23 Å. Al is bonded to three equivalent Yb and four Ge atoms to form distorted AlYb3Ge4 tetrahedra that share corners with seven equivalent GeYb4Al3 pentagonal bipyramids, an edgeedge with one GeYb4Al3 pentagonal bipyramid, edges with two equivalent AlYb3Ge4 tetrahedra, and faces with two equivalent AlYb3Ge4 tetrahedra. There are a spread of Al–Ge bond distances ranging from 2.58–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four Yb and three equivalent Al atoms to form distorted GeYb4Al3 pentagonal bipyramids that share corners with seven equivalent AlYb3Ge4 tetrahedra, edges with six equivalent GeYb4Al3 pentagonal bipyramids, and an edgeedge with one AlYb3Ge4 tetrahedra. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Al, and two equivalent Ge atoms.
DOI: 10.17188/1310103
title: Materials Data on Hf2MoIr by Materials Project

description: Hf2MoIr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Ir atoms. All Hf–Mo bond lengths are 2.84 Å. All Hf–Ir bond lengths are 2.84 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Ir is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1310104
title: Materials Data on Nd2In8Pd by Materials Project

description: Nd2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve In atoms to form NdIn12 cuboctahedra that share corners with eight equivalent NdIn12 cuboctahedra, edges with twelve InNd4In8 cuboctahedra, faces with five equivalent NdIn12 cuboctahedra, and faces with eight InNd4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.35 Å) Nd–In bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.82 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å. In the second In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with eight equivalent InNd4In8 cuboctahedra, edges with four equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with nine InNd4In8 cuboctahedra. All In–In bond lengths are 3.36 Å. In the third In site, In is bonded to four equivalent Nd and eight In atoms to form distorted InNd4In8 cuboctahedra that share corners with four equivalent InNd4In8 cuboctahedra, edges with eight equivalent NdIn12 cuboctahedra, edges with eight equivalent InNd4In8 cuboctahedra, faces with four equivalent NdIn12 cuboctahedra, and faces with twelve InNd4In8 cuboctahedra. All In–In bond lengths are 3.35 Å.
DOI: 10.17188/1310105
title: Materials Data on Nd2ReC2 by Materials Project

description: Nd2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Nd–C bond distances ranging from 2.64–2.90 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.59–2.70 Å. Re3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of Re–C bond distances ranging from 1.93–2.05 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to five Nd+2.50+ and one Re3+ atom to form a mixture of distorted edge and corner-sharing CNd5Re octahedra. The corner-sharing octahedra tilt angles range from 5–43°. In the second C4- site, C4- is bonded to four Nd+2.50+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CNd4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–43°.
DOI: 10.17188/1310106
title: Materials Data on Ho2CoOs by Materials Project

description: Ho2OsCo is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Co atoms. All Ho–Os bond lengths are 2.92 Å. All Ho–Co bond lengths are 2.92 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Co is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1310107
title: Materials Data on NdRh3 by Materials Project

description: NdRh3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twelve Rh atoms. There are a spread of Nd–Rh bond distances ranging from 3.07–3.36 Å. In the second Nd site, Nd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.08 Å) and twelve longer (3.44 Å) Nd–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded to five Nd and seven Rh atoms to form a mixture of distorted edge, face, and corner-sharing RhNd5Rh7 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–2.72 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Rh atoms. In the fourth Rh site, Rh is bonded to six equivalent Nd and six equivalent Rh atoms to form RhNd6Rh6 cuboctahedra that share corners with twelve equivalent RhNd5Rh7 cuboctahedra, edges with six equivalent RhNd6Rh6 cuboctahedra, and faces with eighteen equivalent RhNd5Rh7 cuboctahedra.
DOI: 10.17188/1310108
title: Materials Data on HfInCo2 by Materials Project

description: HfCo2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent In atoms. All Hf–Co bond lengths are 2.69 Å. All Hf–In bond lengths are 3.11 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Co–In bond lengths are 2.69 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Hf and eight equivalent Co atoms.
DOI: 10.17188/1310109
title: Materials Data on PaGaAu2 by Materials Project

description: PaAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pa–Au bond lengths are 3.00 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Ga atoms. All Au–Ga bond lengths are 3.00 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1310110
title: Materials Data on PaCu2Sn by Materials Project

description: PaCu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a distorted body-centered cubic geometry to eight equivalent Cu and six equivalent Sn atoms. All Pa–Cu bond lengths are 2.90 Å. All Pa–Sn bond lengths are 3.34 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.90 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Pa and eight equivalent Cu atoms.
DOI: 10.17188/1310111
title: Materials Data on Yb2CdGe by Materials Project

description: Yb2CdGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Ge atoms. All Yb–Cd bond lengths are 3.18 Å. All Yb–Ge bond lengths are 3.18 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1310112
title: Materials Data on MoI3 by Materials Project

description: MoI3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two MoI3 ribbons oriented in the (0, 0, 1) direction. Mo3+ is bonded to six equivalent I1- atoms to form distorted face-sharing MoI6 pentagonal pyramids. All Mo–I bond lengths are 2.83 Å. I1- is bonded in an L-shaped geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1310113
title: Materials Data on HfInPd2 by Materials Project

description: Pd2HfIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Hf–Pd bond lengths are 2.86 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent In atoms. All Pd–In bond lengths are 2.86 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1310114
title: Materials Data on Mn3Ir by Materials Project

description: Mn3Ir is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded in a 12-coordinate geometry to eight equivalent Mn and four equivalent Ir atoms. There are a spread of Mn–Mn bond distances ranging from 2.43–2.74 Å. There are two shorter (2.57 Å) and two longer (2.59 Å) Mn–Ir bond lengths. Ir is bonded to twelve equivalent Mn atoms to form a mixture of face and corner-sharing IrMn12 cuboctahedra.
DOI: 10.17188/1310115
title: Materials Data on Yb2TlPb by Materials Project

description: Yb2TlPb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Pb atoms. All Yb–Tl bond lengths are 3.37 Å. All Yb–Pb bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1310116
title: Materials Data on Na3Sn by Materials Project

description: Na3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to four equivalent Na and four equivalent Sn atoms to form distorted NaNa4Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with sixteen NaNa4Sn4 cuboctahedra, edges with four equivalent SnNa12 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, and faces with six equivalent NaNa4Sn4 cuboctahedra. All Na–Na bond lengths are 3.42 Å. All Na–Sn bond lengths are 3.42 Å. In the second Na site, Na is bonded to eight equivalent Na and four equivalent Sn atoms to form distorted NaNa8Sn4 cuboctahedra that share corners with eight equivalent SnNa12 cuboctahedra, corners with twenty NaNa4Sn4 cuboctahedra, edges with sixteen NaNa4Sn4 cuboctahedra, faces with four equivalent NaNa8Sn4 cuboctahedra, and faces with six equivalent SnNa12 cuboctahedra. All Na–Sn bond lengths are 3.46 Å. Sn is bonded to twelve Na atoms to form SnNa12 cuboctahedra that share corners with four equivalent SnNa12 cuboctahedra, corners with twenty-four NaNa4Sn4 cuboctahedra, edges with eight equivalent NaNa4Sn4 cuboctahedra, edges with eight equivalent SnNa12 cuboctahedra, faces with four equivalent SnNa12 cuboctahedra, and faces with six equivalent NaNa8Sn4 cuboctahedra.
DOI: 10.17188/1310117
title: Materials Data on Yb2TlCd by Materials Project

description: Yb2CdTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Yb–Cd bond lengths are 3.31 Å. All Yb–Tl bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1310118
title: Materials Data on HoMgRh2 by Materials Project

description: MgHoRh2 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 Rh atoms. All Mg–Rh bond lengths are 2.84 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.84 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ho atoms.
DOI: 10.17188/1310119
title: Materials Data on Na3ZrF8 by Materials Project

description: Na3ZrF8 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.42 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. In the third Na site, Na is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Na–F bond lengths are 2.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent F atoms. All Zr–F bond lengths are 2.16 Å. F is bonded to three Na and one Zr atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.
DOI: 10.17188/1310120
title: Materials Data on MoBr3 (SG:59) 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: 10.17188/1310121
title: Materials Data on HoMgTl2 by Materials Project

description: MgHoTl2 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 Tl atoms. All Mg–Tl bond lengths are 3.22 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.22 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ho atoms.
DOI: 10.17188/1310122
title: Materials Data on Gd2MgIn by Materials Project

description: MgGd2In 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 Gd atoms. All Mg–Gd bond lengths are 3.28 Å. Gd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Gd–In bond lengths are 3.28 Å. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1310123
title: Materials Data on LiYb2Ga by Materials Project

description: LiYb2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Li–Yb bond lengths are 3.21 Å. Yb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Yb–Ga bond lengths are 3.21 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1310124
title: Materials Data on NaIn3 by Materials Project

description: NaIn3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent In atoms to form a mixture of face and corner-sharing NaIn12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Na–In bond lengths. In is bonded to four equivalent Na atoms to form a mixture of distorted edge, face, and corner-sharing InNa4 cuboctahedra.
DOI: 10.17188/1310125
title: Materials Data on LiAcTe2 by Materials Project

description: LiAcTe2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Li–Te bond lengths are 3.43 Å. Ac3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Ac–Te bond lengths are 3.43 Å. Te2- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Ac3+ atoms.
DOI: 10.17188/1310126
title: Materials Data on Yb2MgIn by Materials Project

description: MgYb2In 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 Yb atoms. All Mg–Yb bond lengths are 3.34 Å. Yb is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent In atoms. All Yb–In bond lengths are 3.34 Å. In is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1310127
title: Materials Data on YbN2 by Materials Project

description: YbN2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb2+ is bonded in a 6-coordinate geometry to ten equivalent N1- atoms. There are a spread of Yb–N bond distances ranging from 2.29–2.97 Å. N1- is bonded in a 4-coordinate geometry to five equivalent Yb2+ and one N1- atom. The N–N bond length is 1.24 Å.
DOI: 10.17188/1310128
title: Materials Data on Na3In by Materials Project

description: Na3In is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent In atoms to form distorted NaNa8In4 cuboctahedra that share corners with twelve equivalent NaNa8In4 cuboctahedra, edges with eight equivalent NaNa8In4 cuboctahedra, edges with eight equivalent InNa12 cuboctahedra, faces with four equivalent InNa12 cuboctahedra, and faces with ten equivalent NaNa8In4 cuboctahedra. There are four shorter (3.46 Å) and four longer (3.50 Å) Na–Na bond lengths. All Na–In bond lengths are 3.50 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to eight equivalent Na and four equivalent In atoms. All Na–In bond lengths are 3.46 Å. In is bonded to twelve Na atoms to form InNa12 cuboctahedra that share corners with four equivalent InNa12 cuboctahedra, edges with eight equivalent InNa12 cuboctahedra, edges with sixteen equivalent NaNa8In4 cuboctahedra, faces with four equivalent InNa12 cuboctahedra, and faces with eight equivalent NaNa8In4 cuboctahedra.
DOI: 10.17188/1310129
title: Materials Data on LiYb2Ir by Materials Project

description: LiYb2Ir is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Li–Yb bond lengths are 3.01 Å. Yb is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms. All Yb–Ir bond lengths are 3.01 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.