cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728897
title: Materials Data on LiFePO4 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: 10.17188/1728898
title: Materials Data on Li4NbCo3O8 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: 10.17188/1728899
title: Materials Data on Rb3TmCl6 by Materials Project

description: Rb3TmCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.51–3.81 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.67 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.28–3.71 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.62 Å) Tm–Cl bond lengths. In the second Tm3+ site, Tm3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tm–Cl bond distances ranging from 2.60–2.63 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Tm3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tm3+ atom.
DOI: 10.17188/1728900
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two Mg2Ga sheets oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Ga atoms to form a mixture of distorted corner and face-sharing MgGa3 cuboctahedra. All Mg–Ga bond lengths are 3.02 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Mg atoms.
DOI: 10.17188/1728902
title: Materials Data on YBi3 by Materials Project

description: YBi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to twelve equivalent Bi atoms to form a mixture of face and corner-sharing YBi12 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.59 Å) Y–Bi bond lengths. Bi is bonded in a 4-coordinate geometry to four equivalent Y atoms.
DOI: 10.17188/1728903
title: Materials Data on LiMnF3 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: 10.17188/1728904
title: Materials Data on Pr2GaNi2 by Materials Project

description: Pr2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.95 Å) and four longer (3.05 Å) Pr–Ni bond lengths. There are two shorter (3.25 Å) and two longer (3.34 Å) Pr–Ga bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–Ga bond lengths are 2.59 Å. Ga is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of edge and face-sharing GaPr8Ni4 cuboctahedra.
DOI: 10.17188/1728906
title: Materials Data on Cs2LiTlBr6 by Materials Project

description: Cs2LiTlBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent TlBr6 octahedra. All Cs–Br bond lengths are 3.96 Å. Li1+ is bonded to six equivalent Br1- atoms to form LiBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.80 Å. Tl3+ is bonded to six equivalent Br1- atoms to form TlBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Br bond lengths are 2.80 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Tl3+ atom.
DOI: 10.17188/1728908
title: Materials Data on Li3Mo by Materials Project

description: Li3Mo is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four equivalent Mo atoms. All Li–Mo bond lengths are 2.84 Å. Mo is bonded to twelve equivalent Li atoms to form a mixture of face and corner-sharing MoLi12 cuboctahedra.
DOI: 10.17188/1728909
title: Materials Data on CaWO4 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: 10.17188/1728910
title: Materials Data on Gd2ZnIn by Materials Project

description: Gd2ZnIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent In atoms. All Gd–Zn bond lengths are 3.22 Å. All Gd–In bond lengths are 3.22 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1728912
title: Materials Data on NaCe3GeS7 by Materials Project

description: NaCe3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.75 Å) and three longer (2.76 Å) Na–S bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–3.20 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–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 Ce3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Ce3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Ge4+ atom.
DOI: 10.17188/1728914
title: Materials Data on CsSm2Cu3Se5 by Materials Project

description: CsSm2Cu3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.55–3.72 Å. Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one SmSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent SmSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Sm–Se bond distances ranging from 2.87–2.97 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent SmSe6 octahedra. There are two shorter (2.40 Å) and two longer (2.88 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SmSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent SmSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are two shorter (2.51 Å) and two longer (2.57 Å) Cu–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and two equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and three Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Sm3+, and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeCsSm3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.
DOI: 10.17188/1728915
title: Materials Data on CoH6(CO3)2 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: 10.17188/1728916
title: Materials Data on Ti2CuRe by Materials Project

description: Ti2ReCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2ReCu ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Re and one Cu atom. The Ti–Re bond length is 2.19 Å. The Ti–Cu bond length is 2.57 Å. Re is bonded in a linear geometry to two equivalent Ti atoms. Cu is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1728917
title: Materials Data on Tb5Mg by Materials Project

description: MgTb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten Tb atoms. There are a spread of Mg–Tb bond distances ranging from 3.46–3.55 Å. There are five inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with eighteen TbTb12 cuboctahedra, edges with ten TbTb10Mg2 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.48–3.59 Å. In the second Tb site, Tb is bonded to four equivalent Mg and eight Tb atoms to form a mixture of distorted edge, face, and corner-sharing TbTb8Mg4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.59 Å. In the third Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form a mixture of distorted edge, face, and corner-sharing TbTb10Mg2 cuboctahedra. There are four shorter (3.48 Å) and two longer (3.59 Å) Tb–Tb bond lengths. In the fourth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form TbTb10Mg2 cuboctahedra that share corners with twelve TbTb10Mg2 cuboctahedra, edges with fifteen TbTb12 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are two shorter (3.58 Å) and two longer (3.59 Å) Tb–Tb bond lengths. In the fifth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with twelve TbTb10Mg2 cuboctahedra, edges with fifteen TbTb8Mg4 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. Both Tb–Tb bond lengths are 3.59 Å.
DOI: 10.17188/1728918
title: Materials Data on MgNbCo2 by Materials Project

description: MgNbCo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgNbCo2 ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.70 Å. Nb is bonded in a linear geometry to two equivalent Co atoms. Both Nb–Co bond lengths are 2.03 Å. Co is bonded in a linear geometry to one Mg and one Nb atom.
DOI: 10.17188/1728919
title: Materials Data on TaCr3(AgS4)2 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: 10.17188/1728920
title: Materials Data on Pr2Ga5Cu3 by Materials Project

description: Pr2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.30 Å) and two longer (3.35 Å) Pr–Cu bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.26–3.35 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Ga atoms to form distorted CuPr4Ga8 cuboctahedra that share corners with four equivalent CuPr4Ga8 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (3.02 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Cu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Pr, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Pr, four equivalent Cu, and four equivalent Ga atoms to form GaPr4Ga4Cu4 cuboctahedra that share corners with four equivalent GaPr4Ga4Cu4 cuboctahedra, faces with four equivalent CuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1728921
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Sn atoms to form distorted MgMg7Sn5 cuboctahedra that share corners with six equivalent SnMg10Sn2 cuboctahedra, corners with twelve equivalent MgMg7Sn5 cuboctahedra, edges with four equivalent SnMg10Sn2 cuboctahedra, edges with fourteen equivalent MgMg7Sn5 cuboctahedra, faces with eight equivalent SnMg10Sn2 cuboctahedra, and faces with twelve equivalent MgMg7Sn5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.26 Å. There are a spread of Mg–Sn bond distances ranging from 3.19–3.32 Å. Sn is bonded to ten equivalent Mg and two equivalent Sn atoms to form distorted SnMg10Sn2 cuboctahedra that share corners with six equivalent SnMg10Sn2 cuboctahedra, corners with twelve equivalent MgMg7Sn5 cuboctahedra, edges with eight equivalent MgMg7Sn5 cuboctahedra, edges with ten equivalent SnMg10Sn2 cuboctahedra, faces with four equivalent SnMg10Sn2 cuboctahedra, and faces with sixteen equivalent MgMg7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.27 Å.
DOI: 10.17188/1728923
title: Materials Data on Rb2TlPdF6 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: 10.17188/1728924
title: Materials Data on Y3GaS6 by Materials Project

description: Y3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with five YS7 pentagonal bipyramids, corners with three equivalent GaS4 tetrahedra, edges with five YS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one YS7 pentagonal bipyramid. There are a spread of Y–S bond distances ranging from 2.68–2.98 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent YS7 pentagonal bipyramids, a cornercorner with one GaS4 tetrahedra, edges with eight YS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Y–S bond distances ranging from 2.74–3.01 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven YS7 pentagonal bipyramids and edges with three YS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.29–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to four Y3+ atoms to form SY4 tetrahedra that share corners with two equivalent SY4 tetrahedra, corners with two equivalent SY4Ga trigonal bipyramids, edges with three equivalent SY4 tetrahedra, and an edgeedge with one SY4Ga trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Y3+ and one Ga3+ atom to form distorted SY4Ga trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, edges with two equivalent SY4 tetrahedra, and edges with two equivalent SY4Ga trigonal bipyramids.
DOI: 10.17188/1728925
title: Materials Data on Ba3(CoN2)2 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: 10.17188/1728926
title: Materials Data on Ba2SrTi3O9 by Materials Project

description: Ba2SrTi3O9 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with five equivalent SrO12 cuboctahedra, corners with seven equivalent BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–2.95 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten equivalent BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sr2+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1728927
title: Materials Data on Sb2H18C3(IN)9 by Materials Project

description: (CN3H6)3Sb2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Sb2I9 clusters. In each Sb2I9 cluster, Sb3+ is bonded to six I1- atoms to form face-sharing SbI6 octahedra. There are a spread of Sb–I bond distances ranging from 2.90–3.28 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1728928
title: Materials Data on ZnS 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: 10.17188/1728929
title: Materials Data on EuCr3 by Materials Project

description: EuCr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms. There are eight shorter (3.02 Å) and six longer (3.49 Å) Eu–Cr bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Eu and four equivalent Cr atoms. All Cr–Cr bond lengths are 3.02 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to six equivalent Eu and eight equivalent Cr atoms.
DOI: 10.17188/1728930
title: Materials Data on ErPa3 by Materials Project

description: Pa3Er is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pa is bonded to eight equivalent Pa and four equivalent Er atoms to form PaEr4Pa8 cuboctahedra that share corners with twelve equivalent PaEr4Pa8 cuboctahedra, edges with eight equivalent ErPa12 cuboctahedra, edges with sixteen equivalent PaEr4Pa8 cuboctahedra, faces with four equivalent ErPa12 cuboctahedra, and faces with fourteen equivalent PaEr4Pa8 cuboctahedra. All Pa–Pa bond lengths are 3.33 Å. All Pa–Er bond lengths are 3.33 Å. Er is bonded to twelve equivalent Pa atoms to form ErPa12 cuboctahedra that share corners with twelve equivalent ErPa12 cuboctahedra, edges with twenty-four equivalent PaEr4Pa8 cuboctahedra, faces with six equivalent ErPa12 cuboctahedra, and faces with twelve equivalent PaEr4Pa8 cuboctahedra.