cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674663
title: Materials Data on LiFeBO3 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: 10.17188/1674664
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.74 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–N bond length. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.74 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.75 Å) Cr–N bond length. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1674667
title: Materials Data on ErAlCo by Materials Project

description: ErCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Co, and five Al atoms. There are a spread of Er–Er bond distances ranging from 3.09–3.22 Å. There are a spread of Er–Co bond distances ranging from 2.99–3.15 Å. There are three shorter (3.10 Å) and two longer (3.15 Å) Er–Al bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Co, and seven Al atoms. There are a spread of Er–Co bond distances ranging from 2.96–3.09 Å. There are a spread of Er–Al bond distances ranging from 2.98–3.20 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Er, four Co, and two equivalent Al atoms to form distorted CoEr6Al2Co4 cuboctahedra that share corners with eight CoEr6Al2Co4 cuboctahedra, corners with ten AlEr6Al4Co2 cuboctahedra, edges with two equivalent CoEr6Al2Co4 cuboctahedra, edges with four equivalent AlEr6Al4Co2 cuboctahedra, faces with eight AlEr6Al4Co2 cuboctahedra, and faces with ten CoEr6Al2Co4 cuboctahedra. There are three shorter (2.62 Å) and one longer (2.75 Å) Co–Co bond lengths. There are one shorter (2.57 Å) and one longer (2.67 Å) Co–Al bond lengths. In the second Co site, Co is bonded to six Er, two equivalent Co, and four Al atoms to form CoEr6Al4Co2 cuboctahedra that share corners with four equivalent CoEr6Al2Co4 cuboctahedra, corners with eight AlEr6Al4Co2 cuboctahedra, edges with six equivalent CoEr6Al4Co2 cuboctahedra, faces with eight CoEr6Al2Co4 cuboctahedra, and faces with twelve AlEr6Al4Co2 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.57–2.62 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Co, and four equivalent Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with six AlEr6Al4Co2 cuboctahedra, corners with twelve CoEr6Al2Co4 cuboctahedra, edges with six AlEr6Al4Co2 cuboctahedra, faces with eight equivalent AlEr6Al4Co2 cuboctahedra, and faces with ten CoEr6Al2Co4 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Er, two equivalent Co, and four Al atoms to form AlEr6Al4Co2 cuboctahedra that share corners with eight AlEr6Al4Co2 cuboctahedra, corners with ten CoEr6Al2Co4 cuboctahedra, edges with two equivalent AlEr6Al4Co2 cuboctahedra, edges with four equivalent CoEr6Al2Co4 cuboctahedra, faces with eight CoEr6Al2Co4 cuboctahedra, and faces with ten AlEr6Al4Co2 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.74 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six Er and six Co atoms to form AlEr6Co6 cuboctahedra that share corners with four equivalent CoEr6Al4Co2 cuboctahedra, corners with fourteen AlEr6Al4Co2 cuboctahedra, edges with six AlEr6Al4Co2 cuboctahedra, faces with four equivalent AlEr6Al4Co2 cuboctahedra, and faces with fourteen CoEr6Al2Co4 cuboctahedra.
DOI: 10.17188/1674668
title: Materials Data on K2TlAgCl6 by Materials Project

description: K2AgTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.67 Å. Tl3+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.64 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Ag1+, and one Tl3+ atom.
DOI: 10.17188/1674669
title: Materials Data on K4Hg3Ge20 by Materials Project

description: K4Hg3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to four equivalent Hg and eight equivalent Ge atoms. All K–Hg bond lengths are 3.93 Å. All K–Ge bond lengths are 3.76 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.52 Å) and twelve longer (3.58 Å) K–Ge bond lengths. Hg is bonded to four equivalent K and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing HgK4Ge4 tetrahedra. All Hg–Ge bond lengths are 2.68 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one K and four Ge atoms. There are three shorter (2.54 Å) and one longer (2.58 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three K, one Hg, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1674670
title: Materials Data on LaInNi by Materials Project

description: LaNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.17 Å) La–Ni bond lengths. There are two shorter (3.30 Å) and four longer (3.42 Å) La–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La and six equivalent In atoms. All Ni–In bond lengths are 2.75 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent In atoms. All Ni–In bond lengths are 2.95 Å. In is bonded in a 12-coordinate geometry to six equivalent La and four Ni atoms.
DOI: 10.17188/1674671
title: Materials Data on Zn10Si(B4Rh9)2 by Materials Project

description: Zn10Si(Rh9B4)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.69 Å) and two longer (2.82 Å) Rh–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.84 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.75 Å. Both Rh–B bond lengths are 2.11 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Zn, two equivalent B, and two equivalent Si atoms. There are two shorter (2.81 Å) and two longer (2.87 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.19 Å. Both Rh–Si bond lengths are 2.51 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.54 Å. Both Zn–B bond lengths are 2.61 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.67 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and two equivalent B atoms. Both Zn–B bond lengths are 2.68 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Rh and two Zn atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1674672
title: Materials Data on CoPO4 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: 10.17188/1674674
title: Materials Data on Mn2Cd3(GeO4)3 by Materials Project

description: Mn2Cd3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. Cd2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.58 Å) Cd–O bond lengths. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to one Mn3+, two equivalent Cd2+, and one Ge4+ atom.
DOI: 10.17188/1674675
title: Materials Data on Dy2SnAu2 by Materials Project

description: Dy2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.94 Å) and four longer (3.10 Å) Dy–Au bond lengths. All Dy–Sn bond lengths are 3.54 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.98 Å) and four longer (3.02 Å) Dy–Au bond lengths. All Dy–Sn bond lengths are 3.46 Å. Au is bonded in a 9-coordinate geometry to six Dy and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.12 Å. Sn is bonded to eight Dy and four equivalent Au atoms to form a mixture of distorted corner and face-sharing SnDy8Au4 cuboctahedra.
DOI: 10.17188/1674677
title: Materials Data on Li2MgCdP2 by Materials Project

description: Li2MgCdP2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to two equivalent Mg2+, two equivalent Cd2+, and four P3- atoms. Both Li–Mg bond lengths are 2.55 Å. Both Li–Cd bond lengths are 2.53 Å. There are two shorter (2.53 Å) and two longer (2.55 Å) Li–P bond lengths. Mg2+ is bonded in a 6-coordinate geometry to four equivalent Li1+ and six P3- atoms. There are two shorter (2.92 Å) and four longer (2.95 Å) Mg–P bond lengths. Cd2+ is bonded to four equivalent Li1+ and six P3- atoms to form distorted CdLi4P6 tetrahedra that share corners with four equivalent PLi4Mg4Cd2 tetrahedra, corners with six equivalent CdLi4P6 tetrahedra, edges with six PLi4Mg4Cd2 tetrahedra, and faces with four equivalent CdLi4P6 tetrahedra. There are two shorter (2.92 Å) and four longer (2.95 Å) Cd–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent Li1+, four equivalent Mg2+, and two equivalent Cd2+ atoms to form distorted PLi4Mg4Cd2 tetrahedra that share corners with four equivalent CdLi4P6 tetrahedra, corners with six equivalent PLi4Mg4Cd2 tetrahedra, edges with two equivalent CdLi4P6 tetrahedra, and faces with twelve PLi4Mg4Cd2 tetrahedra. In the second P3- site, P3- is bonded to four equivalent Li1+, two equivalent Mg2+, and four equivalent Cd2+ atoms to form distorted PLi4Mg2Cd4 tetrahedra that share corners with six equivalent PLi4Mg2Cd4 tetrahedra, edges with four equivalent CdLi4P6 tetrahedra, and faces with twelve PLi4Mg4Cd2 tetrahedra.
DOI: 10.17188/1674678
title: Materials Data on LiVCr(P2O7)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: 10.17188/1674680
title: Materials Data on Ti2C by Materials Project

description: Ti2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ti2C sheets oriented in the (0, 0, 1) direction. Ti2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. C4- is bonded to six equivalent Ti2+ atoms to form edge-sharing CTi6 octahedra.
DOI: 10.17188/1674681
title: Materials Data on BaCeMg14 by Materials Project

description: BaMg14Ce crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with six equivalent BaMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.42 Å) and six longer (3.45 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with six MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.47 Å. Both Mg–Ce bond lengths are 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.24–3.37 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to one Ba, eight Mg, and one Ce atom. There are two shorter (3.23 Å) and two longer (3.42 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.29 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with three equivalent BaMg12 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, and faces with five MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra.
DOI: 10.17188/1674682
title: Materials Data on Li3TiCr2O6 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: 10.17188/1674683
title: Materials Data on CoMoO3 by Materials Project

description: CoMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent CoO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 1.99 Å. Co2+ is bonded to twelve equivalent O2- atoms to form CoO12 cuboctahedra that share corners with twelve equivalent CoO12 cuboctahedra, faces with six equivalent CoO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Co–O bond lengths are 2.82 Å. O2- is bonded in a linear geometry to two equivalent Mo4+ and four equivalent Co2+ atoms.
DOI: 10.17188/1674684
title: Materials Data on TiPO4F 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: 10.17188/1674685
title: Materials Data on Ba2SbBr by Materials Project

description: Ba2SbBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2SbBr ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a linear geometry to one Sb3- and one Br1- atom. The Ba–Sb bond length is 3.09 Å. The Ba–Br bond length is 3.25 Å. Sb3- is bonded in a linear geometry to two equivalent Ba2+ atoms. Br1- is bonded in a linear geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1674686
title: Materials Data on Pr23Cd4Ru7 by Materials Project

description: Pr23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å) and one longer (3.69 Å) Pr–Cd bond lengths. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Pr–Ru bond lengths are 3.58 Å. The Pr–Cd bond length is 3.39 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.01 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.40 Å) and one longer (3.61 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.44 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra.
DOI: 10.17188/1674687
title: Materials Data on Er7(TePd)2 by Materials Project

description: Er7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Er–Pd bond lengths are 2.87 Å. There are one shorter (3.12 Å) and two longer (3.18 Å) Er–Te bond lengths. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.85 Å) and one longer (3.19 Å) Er–Pd bond lengths. The Er–Te bond length is 3.16 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Er–Pd bond lengths are 2.91 Å. Both Er–Te bond lengths are 3.14 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.21 Å) and one longer (3.26 Å) Er–Te bond lengths. Pd is bonded in a 7-coordinate geometry to seven Er atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Er atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Er atoms.
DOI: 10.17188/1674688
title: Materials Data on LuInAu by Materials Project

description: LuAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.06 Å) and one longer (3.11 Å) Lu–Au bond lengths. There are two shorter (3.24 Å) and four longer (3.36 Å) Lu–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent In atoms. All Au–In bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent In atoms. All Au–In bond lengths are 2.88 Å. In is bonded in a 4-coordinate geometry to six equivalent Lu and four Au atoms.