cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720436
title: Materials Data on Lu3Th by Materials Project

description: ThLu3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Lu atoms to form ThLu6Th6 cuboctahedra that share corners with six equivalent ThLu6Th6 cuboctahedra, corners with twelve equivalent LuLu12 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve equivalent LuLu9Th3 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Lu bond lengths are 3.52 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with six equivalent LuLu12 cuboctahedra, corners with twelve equivalent ThLu6Th6 cuboctahedra, edges with eighteen LuLu12 cuboctahedra, faces with two equivalent ThLu6Th6 cuboctahedra, and faces with eighteen LuLu12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.54 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to three equivalent Th and nine Lu atoms to form LuLu9Th3 cuboctahedra that share corners with eighteen equivalent LuLu9Th3 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu12 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Lu–Lu bond lengths are 3.54 Å.
DOI: 10.17188/1720437
title: Materials Data on KMg6Zn by Materials Project

description: KMg6Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Mg and two equivalent Zn atoms. There are two shorter (3.41 Å) and six longer (3.53 Å) K–Mg bond lengths. Both K–Zn bond lengths are 3.23 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to one K, four Mg, and one Zn atom. There are two shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zn bond length is 2.96 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, six Mg, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.47 Å. Both Mg–Zn bond lengths are 3.08 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Both Mg–Mg bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Zn is bonded in a 8-coordinate geometry to two equivalent K and six Mg atoms.
DOI: 10.17188/1720439
title: Materials Data on Pr4Ho2Mn23 by Materials Project

description: Ho2Pr4Mn23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Ho–Mn bond distances ranging from 2.89–3.11 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.99–3.13 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.98–3.15 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with twelve MnPr2HoMn9 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.64 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Ho, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.63 Å. In the third Mn site, Mn is bonded to three Pr and nine Mn atoms to form MnPr3Mn9 cuboctahedra that share corners with eight MnPr2HoMn9 cuboctahedra and faces with eleven MnPr2Ho2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.63 Å. In the fourth Mn site, Mn is bonded to one Ho, two Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr2HoMn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.44–2.61 Å. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.60 Å. In the sixth Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho, one Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.99 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to three Pr and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–3.01 Å. In the eighth Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, two Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.94 Å. In the ninth Mn site, Mn is bonded to one Ho, three Pr, and eight Mn atoms to form MnPr3HoMn8 cuboctahedra that share corners with ten MnPr3Mn9 cuboctahedra and faces with fourteen MnPr2Ho2Mn8 cuboctahedra. In the tenth Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with eight MnPr2Ho2Mn8 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra.
DOI: 10.17188/1720440
title: Materials Data on Ac2InGa by Materials Project

description: Ac2InGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to four equivalent In and four equivalent Ga atoms. All Ac–In bond lengths are 3.50 Å. All Ac–Ga bond lengths are 3.50 Å. In is bonded in a body-centered cubic geometry to eight equivalent Ac atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Ac atoms.
DOI: 10.17188/1720441
title: Materials Data on Li2SiNiO4 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: 10.17188/1720442
title: Materials Data on Tl3Cr4AgO14 by Materials Project

description: Cr4AgTl3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one AgO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.63–1.80 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent AgO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Cr–O bond distances ranging from 1.64–1.79 Å. Ag1+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.32–2.57 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.85–3.18 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+, one Ag1+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Ag1+, and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Ag1+, and one Tl1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Tl1+ atoms.
DOI: 10.17188/1720443
title: Materials Data on HoH12C2O4F by Materials Project

description: HoC2O4F(H2)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one HoC2O4F framework. In the HoC2O4F framework, Ho3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.30 Å) and two longer (2.39 Å) Ho–O bond lengths. Both Ho–F bond lengths are 2.30 Å. C3- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one C3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C3- atom. F1- is bonded in a linear geometry to two equivalent Ho3+ atoms.
DOI: 10.17188/1720444
title: Materials Data on Mo6OsRu by Materials Project

description: Mo6OsRu crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Os, and two equivalent Ru atoms. Both Mo–Mo bond lengths are 2.50 Å. Both Mo–Os bond lengths are 2.80 Å. Both Mo–Ru bond lengths are 2.80 Å. Os is bonded to twelve equivalent Mo atoms to form OsMo12 cuboctahedra that share edges with six equivalent OsMo12 cuboctahedra and faces with eight equivalent RuMo12 cuboctahedra. Ru is bonded to twelve equivalent Mo atoms to form RuMo12 cuboctahedra that share edges with six equivalent RuMo12 cuboctahedra and faces with eight equivalent OsMo12 cuboctahedra.
DOI: 10.17188/1720445
title: Materials Data on Pr23Mg4Ru7 by Materials Project

description: Mg4Pr23Ru7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Pr bond distances ranging from 3.46–3.76 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. There are a spread of Mg–Pr bond distances ranging from 3.46–3.73 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Ru atoms. There are two shorter (2.95 Å) and two longer (3.66 Å) Pr–Ru bond lengths. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 3.00 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Ru atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Pr–Ru bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Pr–Ru bond lengths are 2.91 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 2.86 Å. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Ru atoms. There are one shorter (2.79 Å) and one longer (2.87 Å) Pr–Ru bond lengths. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 3.62 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 (3.02 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Ru atoms. There are one shorter (3.49 Å) and one longer (3.65 Å) Pr–Ru bond lengths. 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.
DOI: 10.17188/1720446
title: Materials Data on Li3Cr3CuO8 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: 10.17188/1720447
title: Materials Data on Na3Ni2P2(CO7)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: 10.17188/1720448
title: Materials Data on Na3Si17 by Materials Project

description: NaNa2Si17 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one Na2Si17 framework. In the Na2Si17 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Si atoms. All Si–Si bond lengths are 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Na and four Si atoms. All Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are two shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths.
DOI: 10.17188/1720449
title: Materials Data on V(BiO3)2 by Materials Project

description: V(BiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent BiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.86 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent VO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V4+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and two Bi4+ atoms.
DOI: 10.17188/1720450
title: Materials Data on LiBH4C2(O3F)2 by Materials Project

description: LiBC2H4(O3F)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiBC2H4(O3F)2 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. B3+ is bonded in a tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) B–O bond length. Both B–F bond lengths are 1.39 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.32 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are four 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1720451
title: Materials Data on Pr3Cu3Sb4 by Materials Project

description: Pr3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.36 Å) and four longer (3.43 Å) Pr–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.73 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1720452
title: Materials Data on EuHfS3 by Materials Project

description: EuHfS3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.93–3.36 Å. Hf4+ is bonded to six S2- atoms to form corner-sharing HfS6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Hf–S bond distances ranging from 2.53–2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and two equivalent Hf4+ atoms to form distorted corner-sharing SEu2Hf2 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Eu2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1720453
title: Materials Data on Ce3Ge13Ir4 by Materials Project

description: Ce3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Ce–Ir bond lengths are 3.21 Å. There are eight shorter (3.15 Å) and four longer (3.27 Å) Ce–Ge bond lengths. Ir is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Ce, two equivalent Ir, and two Ge atoms. There are one shorter (2.63 Å) and one longer (3.10 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1720455
title: Materials Data on UH2(SO5)2 by Materials Project

description: UH2(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.78–2.45 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one U6+ and one S6+ atom.
DOI: 10.17188/1720456
title: Materials Data on BeCuPd2 by Materials Project

description: BePd2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePd2Cu ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Pd atoms. Both Be–Pd bond lengths are 2.04 Å. Pd is bonded in a linear geometry to one Be and one Cu atom. The Pd–Cu bond length is 2.44 Å. Cu is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1720457
title: Materials Data on TiCoGe2 by Materials Project

description: TiCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.61–2.85 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.62–2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.36–2.51 Å. In the second Co site, Co is bonded to six Ge atoms to form distorted edge-sharing CoGe6 cuboctahedra. There are a spread of Co–Ge bond distances ranging from 2.41–2.49 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ti, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four Co atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ti and four Co atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Ti, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å.