cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316701
title: Materials Data on SmFe12 by Materials Project

description: SmFe12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to sixteen Fe atoms to form distorted face-sharing SmFe16 cuboctahedra. There are a spread of Sm–Fe bond distances ranging from 2.87–3.29 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to two equivalent Sm and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–3.04 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Sm and eleven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the third Fe site, Fe is bonded in a 7-coordinate geometry to one Sm and ten Fe atoms. Both Fe–Fe bond lengths are 2.26 Å.
DOI: 10.17188/1316702
title: Materials Data on Li6PS5I by Materials Project

description: Li6PS5I crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three S2- and two equivalent I1- atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Li–S bond lengths. Both Li–I bond lengths are 3.67 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form SLi6 octahedra that share corners with twelve equivalent SLi3P tetrahedra and faces with four equivalent ILi12 cuboctahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra, corners with six equivalent SLi3P tetrahedra, and edges with three equivalent ILi12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°. I1- is bonded to twelve equivalent Li1+ atoms to form distorted ILi12 cuboctahedra that share corners with twelve equivalent ILi12 cuboctahedra, edges with twelve equivalent SLi3P tetrahedra, and faces with four equivalent SLi6 octahedra.
DOI: 10.17188/1316703
title: Materials Data on Li3PS4 by Materials Project

description: Li3PS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–3.17 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with three equivalent SLi4P trigonal bipyramids, corners with four equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi4P trigonal bipyramid.
DOI: 10.17188/1316704
title: Materials Data on Na3PS4 by Materials Project

description: Na3PS4 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two Na3PS4 frameworks. Na1+ is bonded in a 8-coordinate geometry to four equivalent S2- atoms. All Na–S bond lengths are 2.87 Å. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.07 Å. S2- is bonded to three equivalent Na1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing SNa3P trigonal pyramids.
DOI: 10.17188/1316705
title: Materials Data on Pa3Mo by Materials Project

description: Pa3Mo is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pa is bonded in a 12-coordinate geometry to eight equivalent Pa and four equivalent Mo atoms. There are a spread of Pa–Pa bond distances ranging from 2.94–3.34 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Pa–Mo bond lengths. Mo is bonded to twelve equivalent Pa atoms to form a mixture of corner and face-sharing MoPa12 cuboctahedra.
DOI: 10.17188/1316706
title: Materials Data on Hf3Pb by Materials Project

description: Hf3Pb is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a distorted see-saw-like geometry to four equivalent Pb atoms. There are two shorter (3.17 Å) and two longer (3.18 Å) Hf–Pb bond lengths. Pb is bonded to twelve equivalent Hf atoms to form a mixture of corner and face-sharing PbHf12 cuboctahedra.
DOI: 10.17188/1316707
title: Materials Data on Eu(MgBi)2 by Materials Project

description: EuMg2Bi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to four equivalent Bi atoms to form MgBi4 tetrahedra that share corners with six equivalent EuBi6 octahedra, corners with six equivalent MgBi4 tetrahedra, edges with three equivalent EuBi6 octahedra, and edges with three equivalent MgBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–55°. There are three shorter (2.97 Å) and one longer (3.01 Å) Mg–Bi bond lengths. Eu is bonded to six equivalent Bi atoms to form EuBi6 octahedra that share corners with twelve equivalent MgBi4 tetrahedra, edges with six equivalent EuBi6 octahedra, and edges with six equivalent MgBi4 tetrahedra. All Eu–Bi bond lengths are 3.40 Å. Bi is bonded to four equivalent Mg and three equivalent Eu atoms to form a mixture of distorted edge and corner-sharing BiEu3Mg4 pentagonal bipyramids.
DOI: 10.17188/1316708
title: Materials Data on Eu3Re by Materials Project

description: Eu3Re is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Eu and four equivalent Re atoms to form a mixture of distorted corner, edge, and face-sharing EuEu4Re4 tetrahedra. All Eu–Eu bond lengths are 3.25 Å. All Eu–Re bond lengths are 3.25 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to eight equivalent Eu and six equivalent Re atoms. All Eu–Re bond lengths are 3.75 Å. Re is bonded in a distorted body-centered cubic geometry to fourteen Eu atoms.
DOI: 10.17188/1316709
title: Materials Data on Na3Pu by Materials Project

description: Na3Pu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Pu atoms. All Na–Na bond lengths are 3.63 Å. All Na–Pu bond lengths are 3.63 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight equivalent Na and six equivalent Pu atoms. All Na–Pu bond lengths are 4.19 Å. Pu is bonded in a body-centered cubic geometry to fourteen Na atoms.
DOI: 10.17188/1316710
title: Materials Data on PmPu3 by Materials Project

description: Pu3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.39–3.57 Å. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.40 Å. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with fourteen PuPm4Pu8 cuboctahedra, edges with six equivalent PmPu12 cuboctahedra, edges with twelve PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with sixteen PuPm4Pu8 cuboctahedra. There are two shorter (3.46 Å) and two longer (3.48 Å) Pu–Pm bond lengths. Pm is bonded to twelve Pu atoms to form PmPu12 cuboctahedra that share corners with six equivalent PmPu12 cuboctahedra, corners with twelve PuPm4Pu8 cuboctahedra, edges with eighteen PuPm4Pu8 cuboctahedra, faces with eight equivalent PmPu12 cuboctahedra, and faces with twelve PuPm4Pu8 cuboctahedra.
DOI: 10.17188/1316711
title: Materials Data on GdB12 by Materials Project

description: GdB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Gd–B bond lengths are 2.79 Å. B is bonded in a 7-coordinate geometry to two equivalent Gd and five equivalent B atoms. There is one shorter (1.73 Å) and four longer (1.79 Å) B–B bond length.
DOI: 10.17188/1316712
title: Materials Data on ZnBi by Materials Project

description: ZnBi is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn is bonded in a 5-coordinate geometry to one Zn and four equivalent Bi atoms. The Zn–Zn bond length is 2.77 Å. There are a spread of Zn–Bi bond distances ranging from 2.80–3.03 Å. Bi is bonded in a 5-coordinate geometry to four equivalent Zn and one Bi atom. The Bi–Bi bond length is 3.05 Å.
DOI: 10.17188/1316713
title: Materials Data on EuInNi5 by Materials Project

description: EuNi5In crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to eighteen Ni and two equivalent In atoms. There are six shorter (2.82 Å) and twelve longer (3.17 Å) Eu–Ni bond lengths. Both Eu–In bond lengths are 3.28 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent In atoms. There are six shorter (2.98 Å) and six longer (3.26 Å) Eu–Ni bond lengths. All Eu–In bond lengths are 3.28 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Eu and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.82 Å. In the second Ni site, Ni is bonded to three Eu, seven Ni, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing NiEu3In2Ni7 cuboctahedra. There are three shorter (2.43 Å) and two longer (2.46 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.76 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Eu, three equivalent Ni, and four equivalent In atoms. There are one shorter (2.62 Å) and three longer (2.91 Å) Ni–In bond lengths. In is bonded in a 1-coordinate geometry to four Eu and ten Ni atoms.
DOI: 10.17188/1316714
title: Materials Data on ErNp3 by Materials Project

description: Np3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Er atoms to form NpEr4Np8 cuboctahedra that share corners with twelve equivalent NpEr4Np8 cuboctahedra, edges with eight equivalent ErNp12 cuboctahedra, edges with sixteen equivalent NpEr4Np8 cuboctahedra, faces with four equivalent ErNp12 cuboctahedra, and faces with fourteen equivalent NpEr4Np8 cuboctahedra. All Np–Np bond lengths are 3.32 Å. All Np–Er bond lengths are 3.32 Å. Er is bonded to twelve equivalent Np atoms to form ErNp12 cuboctahedra that share corners with twelve equivalent ErNp12 cuboctahedra, edges with twenty-four equivalent NpEr4Np8 cuboctahedra, faces with six equivalent ErNp12 cuboctahedra, and faces with twelve equivalent NpEr4Np8 cuboctahedra.
DOI: 10.17188/1316715
title: Materials Data on CeSm3 by Materials Project

description: Sm3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Ce atoms to form SmCe4Sm8 cuboctahedra that share corners with twelve equivalent SmCe4Sm8 cuboctahedra, edges with eight equivalent CeSm12 cuboctahedra, edges with sixteen equivalent SmCe4Sm8 cuboctahedra, faces with four equivalent CeSm12 cuboctahedra, and faces with fourteen equivalent SmCe4Sm8 cuboctahedra. All Sm–Sm bond lengths are 3.59 Å. All Sm–Ce bond lengths are 3.59 Å. Ce is bonded to twelve equivalent Sm atoms to form CeSm12 cuboctahedra that share corners with twelve equivalent CeSm12 cuboctahedra, edges with twenty-four equivalent SmCe4Sm8 cuboctahedra, faces with six equivalent CeSm12 cuboctahedra, and faces with twelve equivalent SmCe4Sm8 cuboctahedra.
DOI: 10.17188/1316716
title: Materials Data on CeYTl2 by Materials Project

description: CeYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ce–Tl bond lengths are 3.34 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms.
DOI: 10.17188/1316717
title: Materials Data on ErPu3 by Materials Project

description: Pu3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are six shorter (3.37 Å) and two longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Er atoms to form PuEr4Pu8 cuboctahedra that share corners with four equivalent ErPu12 cuboctahedra, corners with fourteen PuEr4Pu8 cuboctahedra, edges with six equivalent ErPu12 cuboctahedra, edges with twelve PuEr4Pu8 cuboctahedra, faces with four equivalent ErPu12 cuboctahedra, and faces with sixteen PuEr4Pu8 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.48 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and two longer (3.42 Å) Pu–Er bond lengths. Er is bonded to twelve Pu atoms to form ErPu12 cuboctahedra that share corners with six equivalent ErPu12 cuboctahedra, corners with twelve PuEr4Pu8 cuboctahedra, edges with eighteen PuEr4Pu8 cuboctahedra, faces with eight equivalent ErPu12 cuboctahedra, and faces with twelve PuEr4Pu8 cuboctahedra.
DOI: 10.17188/1316718
title: Materials Data on CeGa4Co9 by Materials Project

description: CeCo9Ga4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to sixteen Co and eight equivalent Ga atoms. There are eight shorter (3.32 Å) and eight longer (3.36 Å) Ce–Co bond lengths. All Ce–Ga bond lengths are 3.27 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, six Co, and four equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.67 Å. There are two shorter (2.52 Å) and two longer (2.59 Å) Co–Ga bond lengths. In the second Co site, Co is bonded to eight Co and four equivalent Ga atoms to form a mixture of face and corner-sharing CoGa4Co8 cuboctahedra. All Co–Co bond lengths are 2.41 Å. All Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded to two equivalent Ce, six Co, and four equivalent Ga atoms to form distorted CoCe2Ga4Co6 cuboctahedra that share corners with eight CoGa4Co8 cuboctahedra, edges with four equivalent CoCe2Ga4Co6 cuboctahedra, and faces with seven CoGa4Co8 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. Ga is bonded in a 11-coordinate geometry to two equivalent Ce and nine Co atoms.
DOI: 10.17188/1316719
title: Materials Data on AcEuAu2 by Materials Project

description: AcEuAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ac–Au bond lengths are 3.36 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Eu–Au bond lengths are 3.36 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Eu atoms.
DOI: 10.17188/1316720
title: Materials Data on Nd7Co3 by Materials Project

description: Nd7Co3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Co atoms. All Nd–Co bond lengths are 2.84 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Co atoms. There are two shorter (2.83 Å) and one longer (3.01 Å) Nd–Co bond lengths. In the third Nd site, Nd is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Nd–Co bond lengths are 2.79 Å. Co is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1316721
title: Materials Data on Er3(In2Co)2 by Materials Project

description: Er3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Er is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.06 Å) Er–Co bond lengths. There are a spread of Er–In bond distances ranging from 3.02–3.44 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six equivalent Er and three equivalent In atoms. All Co–In bond lengths are 3.18 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Co–In bond lengths are 2.80 Å. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Er and six equivalent In atoms. All In–In bond lengths are 3.28 Å. In the second In site, In is bonded in a 11-coordinate geometry to six equivalent Er, three Co, and two equivalent In atoms.
DOI: 10.17188/1316722
title: Materials Data on Ce(CuSb)2 by Materials Project

description: CeCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.48 Å) and four longer (3.51 Å) Ce–Sb bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.67 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.50 Å) and four longer (2.67 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.50+ atoms.
DOI: 10.17188/1316723
title: Materials Data on Ce(FeB)4 by Materials Project

description: Ce(FeB)4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. There are four shorter (2.78 Å) and four longer (2.82 Å) Ce–B bond lengths. Fe+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.37 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Ce3+, five equivalent Fe+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.
DOI: 10.17188/1316724
title: Materials Data on CeLu3 by Materials Project

description: Lu3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to eight equivalent Lu and four equivalent Ce atoms to form LuCe4Lu8 cuboctahedra that share corners with four equivalent CeLu12 cuboctahedra, corners with fourteen equivalent LuCe4Lu8 cuboctahedra, edges with six equivalent CeLu12 cuboctahedra, edges with twelve equivalent LuCe4Lu8 cuboctahedra, faces with four equivalent CeLu12 cuboctahedra, and faces with sixteen equivalent LuCe4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.44–3.51 Å. There are two shorter (3.44 Å) and two longer (3.50 Å) Lu–Ce bond lengths. Ce is bonded to twelve equivalent Lu atoms to form CeLu12 cuboctahedra that share corners with six equivalent CeLu12 cuboctahedra, corners with twelve equivalent LuCe4Lu8 cuboctahedra, edges with eighteen equivalent LuCe4Lu8 cuboctahedra, faces with eight equivalent CeLu12 cuboctahedra, and faces with twelve equivalent LuCe4Lu8 cuboctahedra.