cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1722560
title: Materials Data on Ba3Al2B10H4O23 by Materials Project

description: Ba3Al2B10H4O23 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.78 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one BO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one B3+ atom.
DOI: 10.17188/1722561
title: Materials Data on Li5CoO4 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: 10.17188/1722562
title: Materials Data on KTiPO5 by Materials Project

description: KTiOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.09 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 two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ti–O bond distances ranging from 1.81–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1722563
title: Materials Data on Li6NiO4 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: 10.17188/1722564
title: Materials Data on Mn2NiO6 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: 10.17188/1722566
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (alpha)-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.73 Å) and three longer (2.74 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the seventh Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. In the eighth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Ce–Se bond lengths. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 150 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the sixteenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1722567
title: Materials Data on Ba2PuZnO6 by Materials Project

description: Ba2PuZnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent ZnO6 octahedra. All Ba–O bond lengths are 2.99 Å. Pu6+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent ZnO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.08 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.15 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu6+, and one Zn2+ atom.
DOI: 10.17188/1722568
title: Materials Data on Lu2(WO4)3 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: 10.17188/1722569
title: Materials Data on LiFe2P2HO8 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: 10.17188/1722570
title: Materials Data on Ti2AgBiO6 by Materials Project

description: Ti2AgBiO6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with four equivalent AgO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–26°. All Ti–O bond lengths are 1.98 Å. Ag1+ is bonded to twelve O2- atoms to form distorted AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra and faces with eight equivalent TiO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.56–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.74 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+, two equivalent Ag1+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+, two equivalent Ag1+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1722571
title: Materials Data on Rb3GaF6 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: 10.17188/1722572
title: Materials Data on ScO2 by Materials Project

description: ScO2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded to six O atoms to form a mixture of distorted edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sc–O bond distances ranging from 2.02–2.32 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sc atoms.
DOI: 10.17188/1722573
title: Materials Data on Ba2AlNi3O8 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: 10.17188/1722574
title: Materials Data on GaNi9B8 by Materials Project

description: Ni9B8Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four gallium molecules and one Ni9B8 framework. In the Ni9B8 framework, there are four inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to six B+2.25- atoms to form distorted edge-sharing NiB6 octahedra. There are four shorter (2.12 Å) and two longer (2.21 Å) Ni–B bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded in a 6-coordinate geometry to six B+2.25- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.28 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to six B+2.25- atoms to form a mixture of distorted edge, corner, and face-sharing NiB6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–B bond distances ranging from 2.14–2.16 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded in a 6-coordinate geometry to six B+2.25- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.27 Å. There are four inequivalent B+2.25- sites. In the first B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to eight Ni+1.67+ and one B+2.25- atom. The B–B bond length is 1.73 Å. In the second B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to six Ni+1.67+ and three B+2.25- atoms. Both B–B bond lengths are 1.76 Å. In the third B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to six Ni+1.67+ and three B+2.25- atoms. Both B–B bond lengths are 1.72 Å. In the fourth B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to seven Ni+1.67+ and two B+2.25- atoms. The B–B bond length is 1.77 Å.
DOI: 10.17188/1722576
title: Materials Data on Li5Cr2O8 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: 10.17188/1722577
title: Materials Data on TeP2C6(NCl)2 by Materials Project

description: C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent C sites. In the first C site, C is bonded in a 1-coordinate geometry to two C, one Te2-, and two Cl1- atoms. There is one shorter (1.35 Å) and one longer (1.43 Å) C–C bond length. The C–Te bond length is 2.15 Å. There are one shorter (2.93 Å) and one longer (3.09 Å) C–Cl bond lengths. In the second C site, C is bonded in a 1-coordinate geometry to two C and one P5+ atom. There is one shorter (1.31 Å) and one longer (1.46 Å) C–C bond length. The C–P bond length is 1.79 Å. In the third C site, C is bonded in a 1-coordinate geometry to two C and one P5+ atom. The C–C bond length is 1.31 Å. The C–P bond length is 1.79 Å. In the fourth C site, C is bonded in a linear geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to two C and one P5+ atom. The C–C bond length is 1.43 Å. The C–P bond length is 1.77 Å. In the sixth C site, C is bonded in a 2-coordinate geometry to two C atoms. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.59 Å) and one longer (1.66 Å) P–N bond length. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to three C and one N3- atom. The P–N bond length is 1.57 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 2.03 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ and one Te2- atom. The N–Te bond length is 3.09 Å. Te2- is bonded in a 1-coordinate geometry to one C, two N3-, and three Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 2.49–3.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one C and two equivalent Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C and one Te2- atom.
DOI: 10.17188/1722578
title: Materials Data on Na(MoO2)3 by Materials Project

description: NaMo2O4MoO2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two molybdenum molecules; four water molecules; and one NaMo2O4 sheet oriented in the (0, 0, 1) direction. In the NaMo2O4 sheet, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.34 Å. Mo+3.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.81 Å. O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+3.67+ atom.
DOI: 10.17188/1722579
title: Materials Data on Rb(WO4)8 by Materials Project

description: Rb(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of W–O bond distances ranging from 1.86–2.00 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.77–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the third O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 2.06 Å. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms.
DOI: 10.17188/1722580
title: Materials Data on Cs2CeCuI6 by Materials Project

description: Cs2CeCuI6 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 I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent CeI6 octahedra, and faces with four equivalent CuI6 octahedra. All Cs–I bond lengths are 4.27 Å. Ce3+ is bonded to six equivalent I1- atoms to form CeI6 octahedra that share corners with six equivalent CuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–I bond lengths are 3.14 Å. Cu1+ is bonded to six equivalent I1- atoms to form CuI6 octahedra that share corners with six equivalent CeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–I bond lengths are 2.90 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ce3+, and one Cu1+ atom.
DOI: 10.17188/1722581
title: Materials Data on KS by Materials Project

description: SK1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing KS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–S bond lengths are 3.26 Å. S1- is bonded to six equivalent K1+ atoms to form a mixture of corner and edge-sharing SK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1722582
title: Materials Data on MnPd2Au by Materials Project

description: MnPd2Au is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Au atoms. All Mn–Pd bond lengths are 2.76 Å. All Mn–Au bond lengths are 3.18 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Au atoms. All Pd–Au bond lengths are 2.76 Å. Au is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Pd atoms.
DOI: 10.17188/1722583
title: Materials Data on LaPdPb by Materials Project

description: LaPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.19 Å) and one longer (3.25 Å) La–Pd bond lengths. There are two shorter (3.40 Å) and four longer (3.54 Å) La–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Pb atoms. All Pd–Pb bond lengths are 3.01 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.91 Å. Pb is bonded in a 10-coordinate geometry to six equivalent La and four Pd atoms.