cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754964
title: Materials Data on Sr4Li4Nb5FeO20 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: 10.17188/1754965
title: Materials Data on K2NaYI6 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: 10.17188/1754967
title: Materials Data on SrCe3 by Materials Project

description: SrCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ce atoms to form SrCe12 cuboctahedra that share corners with twelve equivalent SrCe12 cuboctahedra, edges with twenty-four equivalent CeSr4Ce8 cuboctahedra, faces with six equivalent SrCe12 cuboctahedra, and faces with twelve equivalent CeSr4Ce8 cuboctahedra. All Sr–Ce bond lengths are 3.58 Å. Ce is bonded to four equivalent Sr and eight equivalent Ce atoms to form CeSr4Ce8 cuboctahedra that share corners with twelve equivalent CeSr4Ce8 cuboctahedra, edges with eight equivalent SrCe12 cuboctahedra, edges with sixteen equivalent CeSr4Ce8 cuboctahedra, faces with four equivalent SrCe12 cuboctahedra, and faces with fourteen equivalent CeSr4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.58 Å.
DOI: 10.17188/1754968
title: Materials Data on NdTm3 by Materials Project

description: Tm3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight equivalent Tm and four equivalent Nd atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent NdTm12 cuboctahedra, corners with fourteen TmNd4Tm8 cuboctahedra, edges with six equivalent NdTm12 cuboctahedra, edges with twelve equivalent TmNd4Tm8 cuboctahedra, faces with four equivalent NdTm12 cuboctahedra, and faces with sixteen TmNd4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.65 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Tm–Nd bond lengths. In the second Tm site, Tm is bonded to eight Tm and four equivalent Nd atoms to form TmNd4Tm8 cuboctahedra that share corners with four equivalent NdTm12 cuboctahedra, corners with fourteen TmNd4Tm8 cuboctahedra, edges with six equivalent NdTm12 cuboctahedra, edges with twelve TmNd4Tm8 cuboctahedra, faces with four equivalent NdTm12 cuboctahedra, and faces with sixteen TmNd4Tm8 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.50–3.65 Å. There are two shorter (3.54 Å) and two longer (3.60 Å) Tm–Nd bond lengths. Nd is bonded to twelve Tm atoms to form NdTm12 cuboctahedra that share corners with six equivalent NdTm12 cuboctahedra, corners with twelve equivalent TmNd4Tm8 cuboctahedra, edges with eighteen TmNd4Tm8 cuboctahedra, faces with eight equivalent NdTm12 cuboctahedra, and faces with twelve TmNd4Tm8 cuboctahedra.
DOI: 10.17188/1754969
title: Materials Data on Sr5Mg19Ge12 by Materials Project

description: Sr5Mg19Ge12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to ten Mg and six Ge atoms. There are a spread of Sr–Mg bond distances ranging from 3.48–3.84 Å. There are four shorter (3.43 Å) and two longer (3.48 Å) Sr–Ge bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. All Sr–Ge bond lengths are 3.41 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.85 Å) and four longer (3.14 Å) Mg–Ge bond lengths. In the second Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form MgSr2Ge4 tetrahedra that share corners with twelve MgSr2Ge4 tetrahedra, edges with two equivalent MgSrGe4 tetrahedra, and faces with four equivalent MgSr2Ge4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.74 Å) Mg–Ge bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr and four Ge atoms to form a mixture of edge, face, and corner-sharing MgSr2Ge4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.76–2.84 Å. In the fourth Mg site, Mg is bonded to one Sr and four Ge atoms to form MgSrGe4 tetrahedra that share corners with ten MgSr2Ge4 tetrahedra, edges with three MgSr2Ge4 tetrahedra, and faces with three MgSrGe4 tetrahedra. There are a spread of Mg–Ge bond distances ranging from 2.73–2.84 Å. In the fifth Mg site, Mg is bonded in a trigonal planar geometry to six equivalent Sr and three equivalent Ge atoms. All Mg–Ge bond lengths are 2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sr and five Mg atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sr and seven Mg atoms.
DOI: 10.17188/1754970
title: Materials Data on Rb2AlOF5 by Materials Project

description: Rb2AlOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to two equivalent O and ten F atoms. There are one shorter (3.14 Å) and one longer (3.32 Å) Rb–O bond lengths. There are a spread of Rb–F bond distances ranging from 2.82–3.32 Å. Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Al–F bond distances ranging from 1.80–1.91 Å. O is bonded in a distorted square co-planar geometry to four equivalent Rb atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to four equivalent Rb and one Al atom. In the second F site, F is bonded in a single-bond geometry to four equivalent Rb and one Al atom. In the third F site, F is bonded in a linear geometry to four equivalent Rb and two equivalent Al atoms.
DOI: 10.17188/1754971
title: Materials Data on Li5Ti2V5O12 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: 10.17188/1754972
title: Materials Data on MoS2 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: 10.17188/1754973
title: Materials Data on MnFe3(PO4)4 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: 10.17188/1754975
title: Materials Data on BaCuS2 by Materials Project

description: BaCuS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to nine S2- atoms to form distorted BaS9 square pyramids that share corners with four equivalent BaS9 square pyramids, corners with five equivalent CuS5 trigonal bipyramids, edges with eight equivalent BaS9 square pyramids, faces with four equivalent BaS9 square pyramids, and faces with five equivalent CuS5 trigonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.18–3.59 Å. Cu2+ is bonded to five S2- atoms to form distorted CuS5 trigonal bipyramids that share corners with five equivalent BaS9 square pyramids, corners with four equivalent CuS5 trigonal bipyramids, edges with four equivalent CuS5 trigonal bipyramids, and faces with five equivalent BaS9 square pyramids. There are one shorter (2.35 Å) and four longer (2.41 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms. In the second S2- site, S2- is bonded to five equivalent Ba2+ and one Cu2+ atom to form a mixture of corner and edge-sharing SBa5Cu octahedra. The corner-sharing octahedral tilt angles are 14°.
DOI: 10.17188/1754976
title: Materials Data on Sm2ZnSb4 by Materials Project

description: Sm2ZnSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.23 Å) and four longer (3.32 Å) Sm–Sb bond lengths. Zn2+ is bonded to four equivalent Sb2- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.08 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1754978
title: Materials Data on U(Co5Si)2 by Materials Project

description: UCo10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Co and four equivalent Si atoms. There are a spread of U–Co bond distances ranging from 2.82–3.08 Å. All U–Si bond lengths are 3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one U, seven Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.61 Å. Both Co–Si bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent U, eight Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. Both Co–Si bond lengths are 2.36 Å. In the third Co site, Co is bonded to two equivalent U and ten Co atoms to form CoU2Co10 cuboctahedra that share corners with four equivalent SiU2Co8Si2 cuboctahedra, corners with six equivalent CoU2Co10 cuboctahedra, edges with four equivalent SiU2Co8Si2 cuboctahedra, faces with two equivalent CoU2Co10 cuboctahedra, and faces with four equivalent SiU2Co8Si2 cuboctahedra. Both Co–Co bond lengths are 2.42 Å. Si is bonded to two equivalent U, eight Co, and two equivalent Si atoms to form distorted SiU2Co8Si2 cuboctahedra that share corners with four equivalent CoU2Co10 cuboctahedra, corners with six equivalent SiU2Co8Si2 cuboctahedra, edges with four equivalent CoU2Co10 cuboctahedra, faces with two equivalent SiU2Co8Si2 cuboctahedra, and faces with four equivalent CoU2Co10 cuboctahedra. Both Si–Si bond lengths are 2.42 Å.
DOI: 10.17188/1754979
title: Materials Data on CeP2N2O9 by Materials Project

description: (Ce(PO4)2)2(N2)2O2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of eight ammonia molecules, four water molecules, and one Ce(PO4)2 framework. In the Ce(PO4)2 framework, Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one P5+ atom.
DOI: 10.17188/1754980
title: Materials Data on Er2RuAu by Materials Project

description: Er2RuAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Au atoms. All Er–Ru bond lengths are 3.01 Å. All Er–Au bond lengths are 3.01 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1754981
title: Materials Data on LiMn4O8 by Materials Project

description: LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms.
DOI: 10.17188/1754982
title: Materials Data on Al3Ag by Materials Project

description: Al3Ag is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Al atoms to form AgAl12 cuboctahedra that share corners with twelve equivalent AgAl12 cuboctahedra, edges with twenty-four equivalent AlAl8Ag4 cuboctahedra, faces with six equivalent AgAl12 cuboctahedra, and faces with twelve equivalent AlAl8Ag4 cuboctahedra. All Ag–Al bond lengths are 2.89 Å. Al is bonded to four equivalent Ag and eight equivalent Al atoms to form AlAl8Ag4 cuboctahedra that share corners with twelve equivalent AlAl8Ag4 cuboctahedra, edges with eight equivalent AgAl12 cuboctahedra, edges with sixteen equivalent AlAl8Ag4 cuboctahedra, faces with four equivalent AgAl12 cuboctahedra, and faces with fourteen equivalent AlAl8Ag4 cuboctahedra. All Al–Al bond lengths are 2.89 Å.
DOI: 10.17188/1754983
title: Materials Data on Rb12Sn2As6O by Materials Project

description: Rb12Sn2As6O crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to two equivalent Rb1+, four equivalent As3-, and one O2- atom. Both Rb–Rb bond lengths are 3.92 Å. There are a spread of Rb–As bond distances ranging from 3.53–3.77 Å. The Rb–O bond length is 2.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to four Rb1+ and six equivalent As3- atoms. There are one shorter (3.54 Å) and one longer (3.56 Å) Rb–Rb bond lengths. There are a spread of Rb–As bond distances ranging from 3.79–4.01 Å. Sn4+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.57 Å. As3- is bonded in a 1-coordinate geometry to ten Rb1+ and one Sn4+ atom. O2- is bonded in an octahedral geometry to six equivalent Rb1+ atoms.
DOI: 10.17188/1754984
title: Materials Data on RbGa2Au3 by Materials Project

description: RbAu3Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Au atoms. There are a spread of Rb–Au bond distances ranging from 3.56–3.94 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 11-coordinate geometry to four equivalent Rb and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.75 Å) Au–Ga bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to three equivalent Rb and four equivalent Ga atoms. There are two shorter (2.71 Å) and two longer (2.72 Å) Au–Ga bond lengths. In the third Au site, Au is bonded in a 11-coordinate geometry to four equivalent Rb and four equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.80 Å) Au–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six Au atoms.
DOI: 10.17188/1754985
title: Materials Data on VH2SeO5 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: 10.17188/1754986
title: Materials Data on PdRh by Materials Project

description: RhPd is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Pd atoms to form RhPd6Rh6 cuboctahedra that share corners with twelve RhPd6Rh6 cuboctahedra, edges with twelve RhPd6Rh6 cuboctahedra, edges with twelve PdPd6Rh6 cuboctahedra, faces with six equivalent RhPd6Rh6 cuboctahedra, and faces with twelve PdPd6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.76 Å. All Rh–Pd bond lengths are 2.75 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Pd atoms to form RhPd6Rh10 cuboctahedra that share corners with ten PdPd6Rh6 cuboctahedra, corners with twelve RhPd6Rh6 cuboctahedra, edges with eight PdPd6Rh6 cuboctahedra, edges with sixteen RhPd6Rh6 cuboctahedra, faces with sixteen equivalent RhPd6Rh10 cuboctahedra, and faces with eighteen PdPd6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.76–5.52 Å. All Rh–Pd bond lengths are 2.75 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with twelve PdPd6Rh6 cuboctahedra, edges with twelve equivalent RhPd6Rh6 cuboctahedra, edges with twelve PdPd6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with twelve equivalent RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å. In the second Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with five equivalent RhPd6Rh10 cuboctahedra, corners with twelve PdPd6Rh6 cuboctahedra, edges with ten RhPd6Rh6 cuboctahedra, edges with twelve PdPd6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with fifteen RhPd6Rh6 cuboctahedra. All Pd–Rh bond lengths are 2.75 Å. All Pd–Pd bond lengths are 2.76 Å. In the third Pd site, Pd is bonded to six Rh and six equivalent Pd atoms to form PdPd6Rh6 cuboctahedra that share corners with five equivalent RhPd6Rh10 cuboctahedra, corners with twelve PdPd6Rh6 cuboctahedra, edges with ten RhPd6Rh6 cuboctahedra, edges with twelve PdPd6Rh6 cuboctahedra, faces with six equivalent PdPd6Rh6 cuboctahedra, and faces with fifteen RhPd6Rh6 cuboctahedra. All Pd–Pd bond lengths are 2.76 Å.
DOI: 10.17188/1754987
title: Materials Data on Bi2Te by Materials Project

description: Bi2Te crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Bi1+ is bonded in a bent 150 degrees geometry to two equivalent Te2- atoms. Both Bi–Te bond lengths are 3.17 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Bi1+ atoms.
DOI: 10.17188/1754988
title: Materials Data on Ba2CoReO6 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: 10.17188/1756935
title: Materials Data on FeCo5O12 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: 10.17188/1756936
title: Materials Data on CeMnAl by Materials Project

description: CeMnAl is Cubic Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ce, six equivalent Mn, and six equivalent Al atoms. There are two shorter (3.21 Å) and two longer (3.46 Å) Ce–Ce bond lengths. There are two shorter (3.05 Å) and four longer (3.24 Å) Ce–Mn bond lengths. There are four shorter (3.19 Å) and two longer (3.24 Å) Ce–Al bond lengths. Mn is bonded to six equivalent Ce, two equivalent Mn, and four equivalent Al atoms to form MnCe6Mn2Al4 cuboctahedra that share corners with eight equivalent AlCe6Mn4Al2 cuboctahedra, corners with ten equivalent MnCe6Mn2Al4 cuboctahedra, edges with six equivalent MnCe6Mn2Al4 cuboctahedra, faces with six equivalent MnCe6Mn2Al4 cuboctahedra, and faces with twelve equivalent AlCe6Mn4Al2 cuboctahedra. Both Mn–Mn bond lengths are 2.76 Å. All Mn–Al bond lengths are 2.71 Å. Al is bonded to six equivalent Ce, four equivalent Mn, and two equivalent Al atoms to form AlCe6Mn4Al2 cuboctahedra that share corners with eight equivalent MnCe6Mn2Al4 cuboctahedra, corners with ten equivalent AlCe6Mn4Al2 cuboctahedra, edges with six equivalent AlCe6Mn4Al2 cuboctahedra, faces with six equivalent AlCe6Mn4Al2 cuboctahedra, and faces with twelve equivalent MnCe6Mn2Al4 cuboctahedra. Both Al–Al bond lengths are 2.74 Å.
DOI: 10.17188/1756938
title: Materials Data on Pr2Ni2Sn by Materials Project

description: Pr2Ni2Sn 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 Sn atoms. There are two shorter (3.03 Å) and four longer (3.07 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.36 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Sn bond lengths are 2.75 Å. Sn is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of edge and face-sharing SnPr8Ni4 cuboctahedra.