cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719994
title: Materials Data on TiVC2 by Materials Project

description: TiVC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent C4- atoms to form TiC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–C bond lengths are 2.15 Å. V4+ is bonded to six equivalent C4- atoms to form VC6 octahedra that share corners with six equivalent TiC6 octahedra, edges with six equivalent TiC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All V–C bond lengths are 2.10 Å. C4- is bonded to three equivalent Ti4+ and three equivalent V4+ atoms to form a mixture of corner and edge-sharing CTi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1719995
title: Materials Data on Ca3GeO4F by Materials Project

description: Ca3GeO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and two equivalent F1- atoms. There are one shorter (2.35 Å) and three longer (2.38 Å) Ca–O bond lengths. There are one shorter (2.40 Å) and one longer (2.72 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. There are one shorter (2.48 Å) and one longer (2.56 Å) Ca–F bond lengths. Ge3+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.91 Å) and one longer (1.94 Å) Ge–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Ge3+ atom to form corner-sharing OCa3Ge tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Ge3+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Ge3+ atom to form distorted corner-sharing OCa3Ge trigonal pyramids. F1- is bonded in a 6-coordinate geometry to six Ca2+ atoms.
DOI: 10.17188/1719996
title: Materials Data on Mg2Fe2O5 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: 10.17188/1719997
title: Materials Data on Mg5Ge by Materials Project

description: Mg5Ge crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ge atoms to form distorted MgMg10Ge2 cuboctahedra that share corners with six equivalent MgMg10Ge2 cuboctahedra, edges with six equivalent MgMg11Ge cuboctahedra, and faces with five MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.27 Å. Both Mg–Ge bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to eleven Mg and one Ge atom to form distorted MgMg11Ge cuboctahedra that share corners with six equivalent MgMg11Ge cuboctahedra, edges with six equivalent MgMg10Ge2 cuboctahedra, and faces with five MgMg10Ge2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. The Mg–Ge bond length is 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 2.99 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to three Mg and three equivalent Ge atoms. There are two shorter (3.00 Å) and one longer (3.15 Å) Mg–Ge bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and two equivalent Ge atoms. Both Mg–Ge bond lengths are 3.05 Å. Ge is bonded in a 10-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1719998
title: Materials Data on ZrS2O13 by Materials Project

description: ZrS2O13 is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ZrS2O13 cluster. Zr is bonded to seven O atoms to form distorted ZrO7 pentagonal bipyramids that share corners with two equivalent SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.42 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZrO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Zr and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) O–O bond length. In the eleventh O site, O is bonded in a single-bond geometry to one Zr atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1719999
title: Materials Data on Fe5P3O13 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: 10.17188/1720000
title: Materials Data on Mn2NbGa by Materials Project

description: NbMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All Nb–Mn bond lengths are 2.60 Å. All Nb–Ga bond lengths are 3.01 Å. Mn is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Mn atoms.
DOI: 10.17188/1720001
title: Materials Data on Sr3DyMn2O8 by Materials Project

description: Sr3DyMn2O8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.78 Å. Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.78 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There is one shorter (1.93 Å) and five longer (1.97 Å) Mn–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+, one Dy3+, and two Mn+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the second O2- site, O2- is bonded to five Sr2+ and one Mn+3.50+ atom to form distorted OSr5Mn octahedra that share corners with sixteen OSr5Mn octahedra, edges with four equivalent OSr4DyMn octahedra, and faces with four equivalent OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 6–58°. In the third O2- site, O2- is bonded to four Sr2+, one Dy3+, and one Mn+3.50+ atom to form distorted OSr4DyMn octahedra that share corners with sixteen OSr4DyMn octahedra, edges with four equivalent OSr5Mn octahedra, and faces with four equivalent OSr3DyMn2 octahedra. The corner-sharing octahedra tilt angles range from 16–53°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Dy3+, and one Mn+3.50+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Dy3+, and one Mn+3.50+ atom.
DOI: 10.17188/1720003
title: Materials Data on Ga3B by Materials Project

description: Ga3B crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Ga3B ribbons oriented in the (0, 0, 1) direction. Ga is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Ga–B bond lengths are 2.31 Å. B is bonded to six equivalent Ga atoms to form distorted face-sharing BGa6 pentagonal pyramids.
DOI: 10.17188/1720004
title: Materials Data on CaCd2Ag by Materials Project

description: CaAgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAgCd2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.33 Å. Ag is bonded in a linear geometry to two equivalent Cd atoms. Both Ag–Cd bond lengths are 2.75 Å. Cd is bonded in a linear geometry to one Ca and one Ag atom.
DOI: 10.17188/1720005
title: Materials Data on KMnF3 by Materials Project

description: KMnF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent MnF6 octahedra. There are a spread of K–F bond distances ranging from 2.96–3.08 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Mn–F bond lengths are 2.14 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1720006
title: Materials Data on ScAgHg2 by Materials Project

description: ScAgHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAgHg2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.95 Å. Ag is bonded in a linear geometry to two equivalent Hg atoms. Both Ag–Hg bond lengths are 2.78 Å. Hg is bonded in a linear geometry to one Sc and one Ag atom.
DOI: 10.17188/1720007
title: Materials Data on Li2Cr2FeO6 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: 10.17188/1720008
title: Materials Data on NaAc3 by Materials Project

description: NaAc3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to fourteen Ac atoms. There are eight shorter (3.85 Å) and six longer (4.45 Å) Na–Ac bond lengths. There are two inequivalent Ac sites. In the first Ac site, Ac is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Ac atoms. All Ac–Ac bond lengths are 3.85 Å. In the second Ac site, Ac is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Ac atoms.
DOI: 10.17188/1720009
title: Materials Data on CeFe(Ni2Ge)4 by Materials Project

description: CeNi8FeGe4 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to two equivalent Fe, fourteen Ni, and eight Ge atoms. Both Ce–Fe bond lengths are 3.31 Å. There are a spread of Ce–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Ce–Ge bond distances ranging from 3.31–3.36 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, five Ni, and four Ge atoms. The Fe–Fe bond length is 2.74 Å. There are one shorter (2.54 Å) and four longer (2.58 Å) Fe–Ni bond lengths. There are a spread of Fe–Ge bond distances ranging from 2.42–2.53 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, six Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2Ni6Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.44–2.62 Å. There are a spread of Ni–Ge bond distances ranging from 2.54–2.62 Å. In the second Ni site, Ni is bonded to two equivalent Ce, one Fe, five Ni, and four Ge atoms to form a mixture of distorted face and corner-sharing NiCe2FeNi5Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.62 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded to two equivalent Fe, six Ni, and four Ge atoms to form a mixture of face and corner-sharing NiFe2Ni6Ge4 cuboctahedra. Both Ni–Ni bond lengths are 2.57 Å. There are two shorter (2.47 Å) and two longer (2.50 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded to eight Ni and four Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with four equivalent NiCe2FeNi5Ge4 cuboctahedra and faces with eight NiCe2Ni6Ge4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, six Ni, and four Ge atoms. There are two shorter (2.57 Å) and one longer (2.80 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.39–2.52 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ce, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.54 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Fe, four Ni, and four Ge atoms. The Ni–Ni bond length is 2.80 Å. There are a spread of Ni–Ge bond distances ranging from 2.41–2.53 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to two equivalent Ce, two equivalent Fe, and seven Ni atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce, one Fe, and eight Ni atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to two equivalent Ce and nine Ni atoms.
DOI: 10.17188/1720010
title: Materials Data on Ti6Al16Pd7 by Materials Project

description: Ti6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ti, four equivalent Pd, and eight Al atoms. All Ti–Ti bond lengths are 2.98 Å. All Ti–Pd bond lengths are 3.20 Å. There are four shorter (2.76 Å) and four longer (3.28 Å) Ti–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to four equivalent Ti and eight Al atoms. There are four shorter (2.50 Å) and four longer (2.68 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.55 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Ti and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Ti and four Pd atoms to form a mixture of distorted edge, face, and corner-sharing AlTi3Pd4 tetrahedra.
DOI: 10.17188/1720011
title: Materials Data on Ca3Pd2 by Materials Project

description: Ca3Pd2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pd atoms. All Ca–Pd bond lengths are 3.09 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pd atoms. There are three shorter (2.95 Å) and three longer (3.14 Å) Ca–Pd bond lengths. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pd atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.42 Å. Pd is bonded in a 9-coordinate geometry to eight Ca and one Pd atom. The Pd–Pd bond length is 2.88 Å.
DOI: 10.17188/1720012
title: Materials Data on K8Rh3(Br9O5)2 by Materials Project

description: K8Rh3(O5Br9)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to two O2- and seven Br atoms. There are one shorter (3.21 Å) and one longer (3.49 Å) K–O bond lengths. There are a spread of K–Br bond distances ranging from 3.29–3.43 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and three Br atoms. The K–O bond length is 3.06 Å. There are a spread of K–Br bond distances ranging from 3.34–3.43 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.52 Å) and four longer (2.53 Å) Rh–Br bond lengths. In the second Rh4+ site, Rh4+ is bonded in an octahedral geometry to six Br atoms. There are a spread of Rh–Br bond distances ranging from 2.49–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+ and two equivalent O2- atoms. Both O–O bond lengths are 1.47 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Br atom. The O–Br bond length is 1.69 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the second Br site, Br is bonded in a distorted L-shaped geometry to one K1+ and one Rh4+ atom. In the third Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom. In the fourth Br site, Br is bonded in a 5-coordinate geometry to four K1+ and one Rh4+ atom. In the fifth Br site, Br is bonded to four K1+ and one Rh4+ atom to form distorted corner-sharing BrK4Rh square pyramids. In the sixth Br site, Br is bonded in a trigonal non-coplanar geometry to one Rh4+ and two equivalent O2- atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to two equivalent K1+ and one Rh4+ atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to two equivalent K1+ and one Rh4+ atom.
DOI: 10.17188/1720013
title: Materials Data on Ba3Cr2O8 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: 10.17188/1720014
title: Materials Data on Nb2Pb3N4 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: 10.17188/1720015
title: Materials Data on Yb2(B2Rh3)3 by Materials Project

description: Yb2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to one Yb, twelve Rh, and six equivalent B atoms. The Yb–Yb bond length is 3.47 Å. There are six shorter (3.03 Å) and six longer (3.31 Å) Yb–Rh bond lengths. All Yb–B bond lengths are 3.26 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Yb and four B atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Yb and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Yb and six Rh atoms.
DOI: 10.17188/1720016
title: Materials Data on LaPrAl4 by Materials Project

description: PrLaAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Pr–La bond lengths are 3.52 Å. All Pr–Al bond lengths are 3.37 Å. La is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All La–Al bond lengths are 3.37 Å. Al is bonded to three equivalent Pr, three equivalent La, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlLa3Pr3Al6 cuboctahedra. All Al–Al bond lengths are 2.87 Å.