cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718412
title: Materials Data on U2NiAs2(HO)24 by Materials Project

description: (UAsO6)2Ni(H2O)6(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one nsvfpfuroxfzjs-uhfffaoysa-n molecule; six water molecules; and one UAsO6 sheet oriented in the (0, 0, 1) direction. In the UAsO6 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.31 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is one shorter (1.71 Å) and three longer (1.72 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom.
DOI: 10.17188/1718413
title: Materials Data on La3MnO7 by Materials Project

description: La3MnO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La+2.33+ sites. In the first La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.99 Å. In the second La+2.33+ site, La+2.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.93 Å. In the third La+2.33+ site, La+2.33+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.85 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share faces with four equivalent LaO12 cuboctahedra. There are a spread of Mn–O bond distances ranging from 1.83–2.15 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four La+2.33+ and one Mn7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four La+2.33+ and one Mn7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La+2.33+ and one Mn7+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La+2.33+ and one Mn7+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five La+2.33+ atoms.
DOI: 10.17188/1718414
title: Materials Data on Pr4Al by Materials Project

description: Pr4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Pr4Al clusters. Pr is bonded in a single-bond geometry to one Al atom. The Pr–Al bond length is 2.86 Å. Al is bonded in a tetrahedral geometry to four equivalent Pr atoms.
DOI: 10.17188/1718415
title: Materials Data on SrSmB12 by Materials Project

description: SrSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.06 Å) and sixteen longer (3.07 Å) Sr–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sr and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.65 Å.
DOI: 10.17188/1718416
title: Materials Data on HfCrCuS4 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: 10.17188/1718417
title: Materials Data on Ho2ZnHg by Materials Project

description: Ho2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ho–Hg bond lengths are 3.16 Å. All Ho–Zn bond lengths are 3.16 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1718418
title: Materials Data on Ba4In2Te2Se5 by Materials Project

description: Ba4In2Te2Se5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.22–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Te2- and five Se2- atoms. All Ba–Te bond lengths are 4.06 Å. There are one shorter (3.27 Å) and four longer (3.45 Å) Ba–Se bond lengths. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form edge-sharing InTe2Se2 tetrahedra. Both In–Te bond lengths are 2.85 Å. Both In–Se bond lengths are 2.59 Å. Te2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one In3+ atom. In the second Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. The corner-sharing octahedral tilt angles are 41°.
DOI: 10.17188/1718419
title: Materials Data on KGd(WO4)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: 10.17188/1718420
title: Materials Data on Mn6O7F5 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: 10.17188/1718421
title: Materials Data on Cs2AgAu by Materials Project

description: Cs2AuAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuAg ribbons oriented in the (1, 0, 0) direction. Cs is bonded in a linear geometry to one Au and one Ag atom. The Cs–Au bond length is 3.35 Å. The Cs–Ag bond length is 3.50 Å. Au is bonded in a linear geometry to two equivalent Cs atoms. Ag is bonded in a linear geometry to two equivalent Cs atoms.
DOI: 10.17188/1718422
title: Materials Data on Cs2PdCl6 by Materials Project

description: Cs2PdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent PdCl6 octahedra. All Cs–Cl bond lengths are 3.73 Å. Pd4+ is bonded to six equivalent Cl1- atoms to form PdCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Pd–Cl bond lengths are 2.36 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Pd4+ atom.
DOI: 10.17188/1718423
title: Materials Data on Rb4InSbCl12 by Materials Project

description: Rb4InSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Cl1- atoms to form distorted RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with two equivalent InCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Rb–Cl bond distances ranging from 3.47–3.91 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) In–Cl bond lengths. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Sb–Cl bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing ClRb4In square pyramids.
DOI: 10.17188/1718424
title: Materials Data on Li12(WO4)7 by Materials Project

description: Li12(WO4)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are three shorter (1.83 Å) and three longer (2.17 Å) W–O bond lengths. In the second W site, W is bonded in a tetrahedral geometry to four equivalent O atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a see-saw-like geometry to three equivalent Li and one W atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one W atom. In the third O site, O is bonded to three equivalent Li and three equivalent W atoms to form distorted edge-sharing OLi3W3 octahedra.
DOI: 10.17188/1718425
title: Materials Data on Mn(CoN)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: 10.17188/1718427
title: Materials Data on Na2Be3Si3O8 by Materials Project

description: Na2Be3Si3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Be and two O atoms. The Na–Be bond length is 3.09 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to one Be and three O atoms. The Na–Be bond length is 2.83 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are three inequivalent Be sites. In the first Be site, Be is bonded in an L-shaped geometry to two equivalent Be and two O atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Be–Be bond lengths. Both Be–O bond lengths are 1.65 Å. In the second Be site, Be is bonded in a 5-coordinate geometry to two Na and three Be atoms. The Be–Be bond length is 1.91 Å. In the third Be site, Be is bonded to four O atoms to form distorted BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.74 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Be and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Be, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.
DOI: 10.17188/1718428
title: Materials Data on Mn21O40 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: 10.17188/1718429
title: Materials Data on Ca2SnS4 by Materials Project

description: Ca2SnS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent SnS4 tetrahedra and edges with six equivalent CaS6 octahedra. All Ca–S bond lengths are 2.82 Å. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve equivalent CaS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ca2+ and one Sn4+ atom.
DOI: 10.17188/1718430
title: Materials Data on Li2V(SO4)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: 10.17188/1718431
title: Materials Data on Tb2Mn12P7 by Materials Project

description: Tb2Mn12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Tb–P bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent P atoms. All Tb–P bond lengths are 2.86 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.33–2.39 Å. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.23–2.30 Å. In the third Mn site, Mn is bonded to four P atoms to form a mixture of corner and edge-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.31–2.35 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.43–2.57 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Tb and seven Mn atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Mn atoms.
DOI: 10.17188/1718432
title: Materials Data on CdCoF5 by Materials Project

description: CoCdF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co3+ is bonded to five F1- atoms to form distorted CoF5 trigonal bipyramids that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Co–F bond distances ranging from 1.81–2.24 Å. Cd2+ is bonded to six F1- atoms to form CdF6 octahedra that share corners with two equivalent CdF6 octahedra and corners with six equivalent CoF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cd–F bond distances ranging from 2.22–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Co3+ and one Cd2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Co3+ and two equivalent Cd2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co3+ and one Cd2+ atom.
DOI: 10.17188/1718433
title: Materials Data on CeMg6Al 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: 10.17188/1718435
title: Materials Data on Sr2Zn2As3 by Materials Project

description: Sr2Zn2As3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As+2.67- atoms to form SrAs6 octahedra that share corners with six equivalent SrAs7 pentagonal bipyramids, corners with seven ZnAs4 tetrahedra, edges with four equivalent SrAs6 octahedra, an edgeedge with one SrAs7 pentagonal bipyramid, edges with five ZnAs4 tetrahedra, and a faceface with one SrAs7 pentagonal bipyramid. There are a spread of Sr–As bond distances ranging from 3.12–3.17 Å. In the second Sr2+ site, Sr2+ is bonded to seven As+2.67- atoms to form SrAs7 pentagonal bipyramids that share corners with six equivalent SrAs6 octahedra, corners with seven ZnAs4 tetrahedra, an edgeedge with one SrAs6 octahedra, edges with four equivalent SrAs7 pentagonal bipyramids, edges with three ZnAs4 tetrahedra, a faceface with one SrAs6 octahedra, and faces with three equivalent SrAs7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Sr–As bond distances ranging from 3.21–3.34 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As+2.67- atoms to form ZnAs4 tetrahedra that share corners with three equivalent SrAs6 octahedra, corners with three equivalent SrAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with three equivalent SrAs6 octahedra, edges with two equivalent SrAs7 pentagonal bipyramids, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–49°. There are a spread of Zn–As bond distances ranging from 2.56–2.68 Å. In the second Zn2+ site, Zn2+ is bonded to four As+2.67- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SrAs6 octahedra, corners with four equivalent SrAs7 pentagonal bipyramids, corners with four ZnAs4 tetrahedra, edges with two equivalent SrAs6 octahedra, an edgeedge with one SrAs7 pentagonal bipyramid, and edges with three ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Zn–As bond distances ranging from 2.55–2.69 Å. There are three inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one Zn2+, and one As+2.67- atom. The As–As bond length is 2.54 Å. In the second As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to four Sr2+ and three Zn2+ atoms. In the third As+2.67- site, As+2.67- is bonded to three equivalent Sr2+ and four Zn2+ atoms to form distorted edge-sharing AsSr3Zn4 pentagonal bipyramids.
DOI: 10.17188/1718436
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form distorted corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.66–2.75 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1718437
title: Materials Data on Pr2(CoNi)5 by Materials Project

description: Pr2(CoNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Co and twelve Ni atoms. All Pr–Co bond lengths are 2.88 Å. All Pr–Ni bond lengths are 3.19 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Ni atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.19 Å. All Pr–Ni bond lengths are 3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Pr, two equivalent Co, and four equivalent Ni atoms. Both Co–Co bond lengths are 2.45 Å. All Co–Ni bond lengths are 2.45 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Ni atoms. All Co–Ni bond lengths are 2.45 Å. In the third Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form CoPr4Co4Ni4 cuboctahedra that share corners with four equivalent CoPr4Co4Ni4 cuboctahedra, corners with twelve NiPr4Co5Ni3 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight equivalent NiPr4Co5Ni3 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight equivalent NiPr4Co5Ni3 cuboctahedra. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr, four equivalent Co, and four equivalent Ni atoms to form NiPr4Co4Ni4 cuboctahedra that share corners with four equivalent CoPr4Co4Ni4 cuboctahedra, corners with twelve NiPr4Co5Ni3 cuboctahedra, edges with ten NiPr4Co5Ni3 cuboctahedra, and faces with ten NiPr4Co4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Pr, five Co, and three Ni atoms to form NiPr4Co5Ni3 cuboctahedra that share corners with two equivalent CoPr4Co4Ni4 cuboctahedra, corners with fourteen NiPr4Co4Ni4 cuboctahedra, edges with two equivalent CoPr4Co4Ni4 cuboctahedra, edges with eight NiPr4Co4Ni4 cuboctahedra, faces with two equivalent CoPr4Co4Ni4 cuboctahedra, and faces with eight NiPr4Co4Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.49 Å.