cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314821
title: Materials Data on NdInRh2 by Materials Project

description: NdRh2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Nd–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent In atoms. All Rh–In bond lengths are 2.94 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.5517/ccdc.csd.cc25y60c
title: CCDC 2024052: Experimental Crystal Structure Determination

description: Related Article: Ke Cao, Tao-Tao Xu, Ji Wu, Cai-Yan Zhang, Xin-Yu Wen, Junxiao Yang|2020|Inorg.Chem.|60|1080|doi:10.1021/acs.inorgchem.0c03203
DOI: 10.17188/1314822
title: Materials Data on Pu3Sc by Materials Project

description: Pu3Sc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted body-centered cubic geometry to four equivalent Pu and four equivalent Sc atoms. All Pu–Pu bond lengths are 3.07 Å. All Pu–Sc bond lengths are 3.07 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Pu and six equivalent Sc atoms. All Pu–Sc bond lengths are 3.55 Å. Sc is bonded in a distorted body-centered cubic geometry to fourteen Pu atoms.
DOI: 10.17188/1314823
title: Materials Data on PuBO3 by Materials Project

description: PuBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu3+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Pu–O bond lengths are 2.52 Å. B3+ is bonded to six equivalent O2- atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.78 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu3+ and two equivalent B3+ atoms.
DOI: 10.5517/ccdc.csd.cc268php
title: CCDC 2034142: Experimental Crystal Structure Determination

description: Related Article: Ke Cao, Tao-Tao Xu, Ji Wu, Cai-Yan Zhang, Xin-Yu Wen, Junxiao Yang|2020|Inorg.Chem.|60|1080|doi:10.1021/acs.inorgchem.0c03203
DOI: 10.17188/1314824
title: Materials Data on PuNiC2 by Materials Project

description: PuNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu6+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. There are four shorter (2.66 Å) and four longer (2.69 Å) Pu–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C4- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Ni–C bond length. C4- is bonded in a 7-coordinate geometry to four equivalent Pu6+, two equivalent Ni2+, and one C4- atom. The C–C bond length is 1.39 Å.
DOI: 10.17188/1314825
title: Materials Data on K3La(AsO4)2 by Materials Project

description: K3La(AsO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.24 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.38 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.20 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one La3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one La3+, and one As5+ atom.
DOI: 10.17188/1314826
title: Materials Data on Li2SnHg by Materials Project

description: Li2HgSn 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 four equivalent Hg and four equivalent Sn atoms. All Li–Hg bond lengths are 2.92 Å. All Li–Sn bond lengths are 2.92 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1314827
title: Materials Data on NdBeO3 by Materials Project

description: BeNdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent NdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.83 Å. Nd is bonded to twelve equivalent O atoms to form NdO12 cuboctahedra that share corners with twelve equivalent NdO12 cuboctahedra, faces with six equivalent NdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Nd–O bond lengths are 2.59 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Nd atoms.
DOI: 10.17188/1314828
title: Materials Data on Pr3Y by Materials Project

description: Pr3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Y atoms to form PrPr8Y4 cuboctahedra that share corners with four equivalent YPr12 cuboctahedra, corners with fourteen equivalent PrPr8Y4 cuboctahedra, edges with six equivalent YPr12 cuboctahedra, edges with twelve equivalent PrPr8Y4 cuboctahedra, faces with four equivalent YPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Y4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.68–3.73 Å. There are two shorter (3.68 Å) and two longer (3.72 Å) Pr–Y bond lengths. Y is bonded to twelve equivalent Pr atoms to form YPr12 cuboctahedra that share corners with six equivalent YPr12 cuboctahedra, corners with twelve equivalent PrPr8Y4 cuboctahedra, edges with eighteen equivalent PrPr8Y4 cuboctahedra, faces with eight equivalent YPr12 cuboctahedra, and faces with twelve equivalent PrPr8Y4 cuboctahedra.
DOI: 10.17188/1314829
title: Materials Data on PuPtO3 by Materials Project

description: PuPtO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu4+ is bonded to twelve equivalent O2- atoms to form PuO12 cuboctahedra that share corners with twelve equivalent PuO12 cuboctahedra, faces with six equivalent PuO12 cuboctahedra, and faces with eight equivalent PtO6 octahedra. All Pu–O bond lengths are 2.87 Å. Pt2+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with eight equivalent PuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Pu4+ and two equivalent Pt2+ atoms.
DOI: 10.17188/1314830
title: Materials Data on Ho6Bi2Rh by Materials Project

description: Ho6RhBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Rh and four equivalent Bi atoms. The Ho–Rh bond length is 3.32 Å. All Ho–Bi bond lengths are 3.30 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Bi atoms. Both Ho–Rh bond lengths are 2.86 Å. Both Ho–Bi bond lengths are 3.28 Å. Rh is bonded in a 9-coordinate geometry to nine Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1314831
title: Materials Data on Kr by Materials Project

description: Kr is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of nine krypton molecules. Kr is bonded in a 1-coordinate geometry to atoms.
DOI: 10.17188/1314832
title: Materials Data on NdHf by Materials Project

description: HfNd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Hf atoms to form NdNd6Hf6 cuboctahedra that share corners with eighteen equivalent NdNd6Hf6 cuboctahedra, edges with six equivalent NdNd6Hf6 cuboctahedra, edges with twelve equivalent HfNd6Hf6 cuboctahedra, faces with eight equivalent NdNd6Hf6 cuboctahedra, and faces with twelve equivalent HfNd6Hf6 cuboctahedra. All Nd–Nd bond lengths are 3.38 Å. All Nd–Hf bond lengths are 3.41 Å. Hf is bonded to six equivalent Nd and six equivalent Hf atoms to form HfNd6Hf6 cuboctahedra that share corners with eighteen equivalent HfNd6Hf6 cuboctahedra, edges with six equivalent HfNd6Hf6 cuboctahedra, edges with twelve equivalent NdNd6Hf6 cuboctahedra, faces with eight equivalent HfNd6Hf6 cuboctahedra, and faces with twelve equivalent NdNd6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.
DOI: 10.17188/1314833
title: Materials Data on Pr3I by Materials Project

description: Pr3I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a distorted see-saw-like geometry to four equivalent I atoms. There are two shorter (3.57 Å) and two longer (3.58 Å) Pr–I bond lengths. I is bonded to twelve equivalent Pr atoms to form a mixture of corner and face-sharing IPr12 cuboctahedra.
DOI: 10.17188/1314834
title: Materials Data on PuIrO3 by Materials Project

description: PuO3Ir is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one iridium molecule and one PuO3 framework. In the PuO3 framework, Pu3+ is bonded to six equivalent O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.07 Å. O2- is bonded in a linear geometry to two equivalent Pu3+ atoms.
DOI: 10.17188/1314835
title: Materials Data on Pr3Er by Materials Project

description: ErPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pr atoms to form ErPr12 cuboctahedra that share corners with six equivalent ErPr12 cuboctahedra, corners with twelve equivalent PrPr8Er4 cuboctahedra, edges with eighteen equivalent PrPr8Er4 cuboctahedra, faces with eight equivalent ErPr12 cuboctahedra, and faces with twelve equivalent PrPr8Er4 cuboctahedra. There are six shorter (3.65 Å) and six longer (3.70 Å) Er–Pr bond lengths. Pr is bonded to four equivalent Er and eight equivalent Pr atoms to form PrPr8Er4 cuboctahedra that share corners with four equivalent ErPr12 cuboctahedra, corners with fourteen equivalent PrPr8Er4 cuboctahedra, edges with six equivalent ErPr12 cuboctahedra, edges with twelve equivalent PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Er4 cuboctahedra. There are six shorter (3.67 Å) and two longer (3.72 Å) Pr–Pr bond lengths.
DOI: 10.17188/1314836
title: Materials Data on ThGeO4 by Materials Project

description: ThGeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Th–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Ge4+ atom.
DOI: 10.17188/1314837
title: Materials Data on Pr3Cl by Materials Project

description: Pr3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a see-saw-like geometry to four equivalent Cl atoms. There are two shorter (3.48 Å) and two longer (3.52 Å) Pr–Cl bond lengths. Cl is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing ClPr12 cuboctahedra.
DOI: 10.17188/1314838
title: Materials Data on Pr6IrCl11 by Materials Project

description: Pr6IrCl11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to one Ir and seven Cl atoms. The Pr–Ir bond length is 3.05 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.24 Å. In the second Pr site, Pr is bonded to one Ir and six Cl atoms to form corner-sharing PrIrCl6 pentagonal bipyramids. The Pr–Ir bond length is 2.61 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.06 Å. Ir is bonded to six Pr atoms to form IrPr6 octahedra that share corners with eight equivalent ClPr4 trigonal pyramids, edges with four equivalent ClPr4 trigonal pyramids, and faces with two equivalent ClPr6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to six Pr atoms to form ClPr6 octahedra that share corners with four equivalent ClPr4 trigonal pyramids, faces with two equivalent IrPr6 octahedra, and faces with four equivalent ClPr4 trigonal pyramids. In the second Cl site, Cl is bonded to four Pr atoms to form ClPr4 trigonal pyramids that share a cornercorner with one ClPr6 octahedra, corners with two equivalent IrPr6 octahedra, corners with three equivalent ClPr4 trigonal pyramids, an edgeedge with one IrPr6 octahedra, edges with two equivalent ClPr4 trigonal pyramids, and a faceface with one ClPr6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1314839
title: Materials Data on InN3 by Materials Project

description: InN3 is Uranium Silicide structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. In3+ is bonded to twelve N1- atoms to form a mixture of face and corner-sharing InN12 cuboctahedra. There are two shorter (2.48 Å) and ten longer (2.49 Å) In–N bond lengths. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted rectangular see-saw-like geometry to four equivalent In3+ atoms. In the second N1- site, N1- is bonded in a distorted square co-planar geometry to four equivalent In3+ atoms. In the third N1- site, N1- is bonded in a distorted square co-planar geometry to four equivalent In3+ atoms.
DOI: 10.17188/1314840
title: Materials Data on Li2TlPt by Materials Project

description: Li2PtTl 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 four equivalent Pt and four equivalent Tl atoms. All Li–Pt bond lengths are 2.75 Å. All Li–Tl bond lengths are 2.75 Å. Pt is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1314841
title: Materials Data on Li2TlPb by Materials Project

description: Li2TlPb 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 four equivalent Tl and four equivalent Pb atoms. All Li–Tl bond lengths are 3.06 Å. All Li–Pb bond lengths are 3.06 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1314842
title: Materials Data on Ge3B by Materials Project

description: B(Ge)3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one boron molecule and one Ge framework. In the Ge framework, Ge is bonded to eight equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing GeGe8 cuboctahedra. All Ge–Ge bond lengths are 2.84 Å.
DOI: 10.17188/1314843
title: Materials Data on GdEr3 by Materials Project

description: Er3Gd is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Gd atoms to form ErGd4Er8 cuboctahedra that share corners with four equivalent GdEr12 cuboctahedra, corners with fourteen equivalent ErGd4Er8 cuboctahedra, edges with six equivalent GdEr12 cuboctahedra, edges with twelve equivalent ErGd4Er8 cuboctahedra, faces with four equivalent GdEr12 cuboctahedra, and faces with sixteen equivalent ErGd4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.50–3.60 Å. There are two shorter (3.51 Å) and two longer (3.58 Å) Er–Gd bond lengths. Gd is bonded to twelve equivalent Er atoms to form GdEr12 cuboctahedra that share corners with six equivalent GdEr12 cuboctahedra, corners with twelve equivalent ErGd4Er8 cuboctahedra, edges with eighteen equivalent ErGd4Er8 cuboctahedra, faces with eight equivalent GdEr12 cuboctahedra, and faces with twelve equivalent ErGd4Er8 cuboctahedra.
DOI: 10.17188/1314844
title: Materials Data on Nd3AlNiS7 by Materials Project

description: Nd3NiAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.05 Å. Ni2+ is bonded to six equivalent S2- atoms to form face-sharing NiS6 octahedra. There are three shorter (2.45 Å) and three longer (2.55 Å) Ni–S bond lengths. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Al3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Al3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1314845
title: Materials Data on LaEuZn2 by Materials Project

description: EuLaZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Eu–Zn bond lengths are 3.23 Å. La is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All La–Zn bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent La atoms.
DOI: 10.17188/1314846
title: Materials Data on Rb2Al2Si3O10 by Materials Project

description: Rb2Al2Si3O10 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.56 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1314847
title: Materials Data on Pr2Ge5Rh3 by Materials Project

description: Pr2Rh3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to seven Rh and ten Ge atoms. There are a spread of Pr–Rh bond distances ranging from 3.22–3.58 Å. There are a spread of Pr–Ge bond distances ranging from 3.04–3.34 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.55 Å) and two longer (2.70 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Pr and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.44–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Rh, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Rh, and two equivalent Ge atoms.
DOI: 10.17188/1314848
title: Materials Data on Pr3Hf by Materials Project

description: Pr3Hf is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Hf atoms to form PrPr8Hf4 cuboctahedra that share corners with twelve equivalent PrPr8Hf4 cuboctahedra, edges with eight equivalent HfPr12 cuboctahedra, edges with sixteen equivalent PrPr8Hf4 cuboctahedra, faces with four equivalent HfPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Hf4 cuboctahedra. All Pr–Pr bond lengths are 3.56 Å. All Pr–Hf bond lengths are 3.56 Å. Hf is bonded to twelve equivalent Pr atoms to form HfPr12 cuboctahedra that share corners with twelve equivalent HfPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Hf4 cuboctahedra, faces with six equivalent HfPr12 cuboctahedra, and faces with twelve equivalent PrPr8Hf4 cuboctahedra.