cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276897
title: Materials Data on Tl4SnS4 by Materials Project

description: Tl4SnS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.09–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.03–3.60 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.71 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.56 Å. Sn4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Tl1+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Tl1+ and one Sn4+ atom.
DOI: 10.17188/1276898
title: Materials Data on Ni3Mo3N by Materials Project

description: Ni3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.61–2.71 Å. Both Mo–N bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.65 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1276899
title: Materials Data on Na3Fe2P2O8F3 (SG:135) 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: 10.17188/1276901
title: Materials Data on Gd5CuBi3 by Materials Project

description: Gd5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing GdCu2Bi5 pentagonal bipyramids. Both Gd–Cu bond lengths are 2.90 Å. There are a spread of Gd–Bi bond distances ranging from 3.21–3.49 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Gd–Bi bond lengths are 3.35 Å. Cu is bonded to six equivalent Gd atoms to form face-sharing CuGd6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Gd atoms.
DOI: 10.17188/1276902
title: Materials Data on RbN3 by Materials Project

description: RbN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent N+0.33- atoms. All Rb–N bond lengths are 3.20 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.
DOI: 10.17188/1276905
title: Materials Data on KBiF4 by Materials Project

description: KBiF4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.56 Å) and six longer (2.80 Å) K–F bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.37 Å) and two longer (2.56 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ atoms to form FK4 tetrahedra that share corners with sixteen FK4 tetrahedra and edges with six equivalent FK2Bi2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FK2Bi2 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.
DOI: 10.17188/1276907
title: Materials Data on CsAsSe2 by Materials Project

description: CsAsSe2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.23 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.79–4.04 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.52 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+ and two As3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+ and two As3+ atoms.
DOI: 10.17188/1276911
title: Materials Data on Ca2As4Xe5F34 by Materials Project

description: Xe5Ca2As4F34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.09 Å. Ca is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Ca–F bond distances ranging from 2.34–2.84 Å. There are two inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.74–1.82 Å. In the second As site, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the sixth F site, F is bonded in a linear geometry to one Ca and one As atom. In the seventh F site, F is bonded in a single-bond geometry to one As atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the ninth F site, F is bonded in a distorted bent 120 degrees geometry to one Xe and one Ca atom. In the tenth F site, F is bonded in a single-bond geometry to one As atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth F site, F is bonded in a single-bond geometry to one As atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Ca and one As atom. In the fourteenth F site, F is bonded in a single-bond geometry to one As atom. In the fifteenth F site, F is bonded in a single-bond geometry to one As atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ca atom. In the seventeenth F site, F is bonded in a single-bond geometry to one As atom.
DOI: 10.17188/1276912
title: Materials Data on Pr(NiGe)2 by Materials Project

description: PrNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Pr–Ni bond lengths are 3.23 Å. All Pr–Ge bond lengths are 3.22 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.63 Å.
DOI: 10.17188/1276913
title: Materials Data on Sr11(Ge2N3)2 by Materials Project

description: Sr11Ge4N6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to two equivalent Ge and three equivalent N atoms. Both Sr–Ge bond lengths are 3.29 Å. There are one shorter (2.47 Å) and two longer (2.82 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent N atoms. There are one shorter (3.35 Å) and one longer (3.79 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.62 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are one shorter (2.45 Å) and four longer (2.93 Å) Sr–N bond lengths. In the fourth Sr site, Sr is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Sr–Ge bond lengths are 3.66 Å. Both Sr–N bond lengths are 2.71 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two equivalent N atoms. Both Ge–N bond lengths are 1.86 Å. In the second Ge site, Ge is bonded to twelve Sr atoms to form distorted GeSr12 cuboctahedra that share corners with four equivalent GeSr12 cuboctahedra, faces with four equivalent GeSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted edge, face, and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 32–74°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with nine NSr5Ge octahedra and faces with four equivalent GeSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–74°.
DOI: 10.17188/1276914
title: Materials Data on La13Cd58 by Materials Project

description: La13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to sixteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.42–3.63 Å. In the second La site, La is bonded in a 6-coordinate geometry to thirteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.33–3.65 Å. In the third La site, La is bonded in a 6-coordinate geometry to fifteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.38–3.71 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to fourteen Cd atoms. There are a spread of La–Cd bond distances ranging from 3.23–3.94 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three La and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.86–3.40 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.93 Å) and four longer (2.99 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent La and ten Cd atoms to form face-sharing CdLa2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.14 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four La and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.10 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five La and six equivalent Cd atoms. All Cd–Cd bond lengths are 3.02 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four La and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.88–3.26 Å. In the seventh Cd site, Cd is bonded to three equivalent La and nine Cd atoms to form face-sharing CdLa3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.97 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four La and six Cd atoms. There are two shorter (2.95 Å) and one longer (2.96 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three La and six Cd atoms. There are two shorter (2.92 Å) and two longer (3.23 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to four La and five Cd atoms. In the twelfth Cd site, Cd is bonded in a 7-coordinate geometry to three La and five Cd atoms.
DOI: 10.17188/1276915
title: Materials Data on CsMo3Br3Cl4 by Materials Project

description: CsMo3Br3Cl4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to six Br1- atoms to form distorted CsBr6 octahedra that share corners with six equivalent CsBr6Cl6 cuboctahedra and corners with six MoBrCl4 square pyramids. All Cs–Br bond lengths are 3.72 Å. In the second Cs1+ site, Cs1+ is bonded to six Br1- and six Cl1- atoms to form distorted CsBr6Cl6 cuboctahedra that share corners with six equivalent CsBr6 octahedra, corners with six MoBrCl4 square pyramids, and faces with six MoBrCl4 square pyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are three shorter (3.91 Å) and three longer (4.21 Å) Cs–Br bond lengths. There are three shorter (3.85 Å) and three longer (3.97 Å) Cs–Cl bond lengths. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 55°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form MoBrCl4 square pyramids that share a cornercorner with one CsBr6Cl6 cuboctahedra, a cornercorner with one CsBr6 octahedra, edges with four MoBrCl4 square pyramids, and a faceface with one CsBr6Cl6 cuboctahedra. The corner-sharing octahedral tilt angles are 64°. The Mo–Br bond length is 2.61 Å. There are a spread of Mo–Cl bond distances ranging from 2.49–2.51 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Cs1+ and one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms.
DOI: 10.17188/1276916
title: Materials Data on Pu3Ge by Materials Project

description: Pu3Ge 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 Ge atoms to form distorted PuPu8Ge4 cuboctahedra that share corners with twelve equivalent PuPu8Ge4 cuboctahedra, edges with eight equivalent GePu12 cuboctahedra, edges with sixteen equivalent PuPu8Ge4 cuboctahedra, faces with four equivalent GePu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ge4 cuboctahedra. All Pu–Pu bond lengths are 3.25 Å. All Pu–Ge bond lengths are 3.25 Å. Ge is bonded to twelve equivalent Pu atoms to form GePu12 cuboctahedra that share corners with twelve equivalent GePu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ge4 cuboctahedra, faces with six equivalent GePu12 cuboctahedra, and faces with twelve equivalent PuPu8Ge4 cuboctahedra.
DOI: 10.17188/1276917
title: Materials Data on SmI2 by Materials Project

description: SmI2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Sm2+ is bonded to seven I1- atoms to form a mixture of distorted edge and corner-sharing SmI7 pentagonal bipyramids. There are a spread of Sm–I bond distances ranging from 3.13–3.37 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Sm2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Sm2+ atoms.
DOI: 10.17188/1276918
title: Materials Data on CeCu6 by Materials Project

description: CeCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to nineteen Cu atoms. There are a spread of Ce–Cu bond distances ranging from 2.85–3.39 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a 2-coordinate geometry to four equivalent Ce and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.17 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–3.16 Å. In the third Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.52 Å. In the fourth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.57 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ce and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–3.03 Å. In the sixth Cu site, Cu is bonded to three equivalent Ce and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuCe3Cu9 cuboctahedra.
DOI: 10.17188/1276921
title: Materials Data on Na10U8W5O44 (SG:15) 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: 10.17188/1276922
title: Materials Data on Nd13Cd58 by Materials Project

description: Nd13Cd58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.40–3.60 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to thirteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.28–3.61 Å. In the third Nd site, Nd is bonded in a 7-coordinate geometry to fifteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.32–3.73 Å. In the fourth Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.18–3.92 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Nd and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.84–3.39 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.89 Å) and four longer (2.97 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Nd and ten Cd atoms to form face-sharing CdNd2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.89–3.16 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Nd and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.08 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Nd and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.96 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.22 Å. In the seventh Cd site, Cd is bonded to three equivalent Nd and nine Cd atoms to form face-sharing CdNd3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.95 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Nd and six Cd atoms. There are two shorter (2.92 Å) and one longer (2.95 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Nd and six Cd atoms. There are two shorter (2.90 Å) and two longer (3.18 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to four Nd and seven Cd atoms. There are one shorter (3.36 Å) and one longer (3.43 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Nd and seven Cd atoms.
DOI: 10.17188/1276925
title: Materials Data on Tm2Pd2Pb by Materials Project

description: Tm2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.89 Å) and four longer (2.95 Å) Tm–Pd bond lengths. All Tm–Pb bond lengths are 3.43 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Tm and two equivalent Pb atoms. Both Pd–Pb bond lengths are 3.13 Å. Pb is bonded to eight equivalent Tm and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing PbTm8Pd4 cuboctahedra.