cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679880
title: Materials Data on Eu(AsPd)2 by Materials Project

description: EuPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to eight equivalent As3- atoms to form EuAs8 hexagonal bipyramids that share corners with sixteen equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, edges with eight equivalent PdAs4 tetrahedra, and faces with four equivalent EuAs8 hexagonal bipyramids. All Eu–As bond lengths are 3.34 Å. Pd2+ is bonded to four equivalent As3- atoms to form PdAs4 tetrahedra that share corners with eight equivalent EuAs8 hexagonal bipyramids, corners with four equivalent PdAs4 tetrahedra, edges with four equivalent EuAs8 hexagonal bipyramids, and edges with four equivalent PdAs4 tetrahedra. All Pd–As bond lengths are 2.56 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.51 Å.
DOI: 10.17188/1679881
title: Materials Data on PtBr3N2 by Materials Project

description: PtN2Br3 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of sixteen PtN2Br3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Pt5+ sites. In the first Pt5+ site, Pt5+ is bonded in a square co-planar geometry to two equivalent N1- and two equivalent Br1- atoms. Both Pt–N bond lengths are 1.88 Å. Both Pt–Br bond lengths are 2.46 Å. In the second Pt5+ site, Pt5+ is bonded in a square co-planar geometry to two equivalent N1- and two equivalent Br1- atoms. Both Pt–N bond lengths are 1.89 Å. Both Pt–Br bond lengths are 2.45 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt5+ and one Br1- atom. The N–Br bond length is 1.87 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Pt5+ and one Br1- atom. The N–Br bond length is 1.87 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pt5+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two N1- atoms.
DOI: 10.17188/1679882
title: Materials Data on CsTm(NbBr3)6 by Materials Project

description: CsTm(NbBr3)6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Br1- atoms. There are six shorter (4.06 Å) and six longer (4.12 Å) Cs–Br bond lengths. Tm3+ is bonded to six equivalent Br1- atoms to form TmBr6 octahedra that share corners with six equivalent NbBr5 square pyramids. All Tm–Br bond lengths are 2.81 Å. Nb+2.33+ is bonded to five Br1- atoms to form distorted NbBr5 square pyramids that share a cornercorner with one TmBr6 octahedra and corners with four equivalent NbBr5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Br bond distances ranging from 2.61–2.98 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+, one Tm3+, and one Nb+2.33+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Nb+2.33+ atoms.
DOI: 10.17188/1679883
title: Materials Data on Cr(Si2O5)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: 10.17188/1679884
title: Materials Data on Dy4(Al8Pt3)3 by Materials Project

description: Dy4(Pt3Al8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.54 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eleven Al atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.54 Å. There are a spread of Dy–Al bond distances ranging from 3.07–3.22 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to two Dy and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.74 Å. In the second Pt site, Pt is bonded in a 8-coordinate geometry to two Dy and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.75 Å. In the third Pt site, Pt is bonded in a 8-coordinate geometry to four Dy and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.61 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.52–2.75 Å. In the fifth Pt site, Pt is bonded in a 8-coordinate geometry to four Dy and eight Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.64 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Dy and three Pt atoms. In the second Al site, Al is bonded to four Pt atoms to form distorted AlPt4 tetrahedra that share corners with six AlDyPt4 tetrahedra and edges with three AlPt4 tetrahedra. In the third Al site, Al is bonded to one Dy and four Pt atoms to form a mixture of distorted corner and edge-sharing AlDyPt4 tetrahedra. In the fourth Al site, Al is bonded in a 3-coordinate geometry to two Dy and three Pt atoms. In the fifth Al site, Al is bonded in a 3-coordinate geometry to two Dy and three Pt atoms. In the sixth Al site, Al is bonded in a 3-coordinate geometry to two Dy and three Pt atoms. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three Dy and three Pt atoms. In the eighth Al site, Al is bonded in a 3-coordinate geometry to two Dy and three Pt atoms. In the ninth Al site, Al is bonded to one Dy and four Pt atoms to form a mixture of distorted corner and edge-sharing AlDyPt4 tetrahedra. In the tenth Al site, Al is bonded in a 2-coordinate geometry to two Dy and two Pt atoms. In the eleventh Al site, Al is bonded in a 2-coordinate geometry to two Dy and two Pt atoms. In the twelfth Al site, Al is bonded in a 2-coordinate geometry to two Dy and two Pt atoms.
DOI: 10.17188/1679885
title: Materials Data on Ca(InS2)2 by Materials Project

description: CaIn2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ca2+ is bonded to six S2- atoms to form CaS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent CaS6 octahedra, and edges with four equivalent InS6 octahedra. There are four shorter (2.77 Å) and two longer (2.79 Å) Ca–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent CaS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.49 Å) and two longer (2.57 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CaS6 octahedra. There are two shorter (2.65 Å) and four longer (2.71 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two In3+ atoms.
DOI: 10.17188/1679886
title: Materials Data on Be2CrIr by Materials Project

description: Be2CrIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2CrIr ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Cr and one Ir atom. The Be–Cr bond length is 2.43 Å. The Be–Ir bond length is 2.09 Å. Cr is bonded in a linear geometry to two equivalent Be atoms. Ir is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1679887
title: Materials Data on Yb(GaFe)6 by Materials Project

description: Yb(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Fe and eight Ga atoms to form distorted YbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeYb2Ga6Fe4 cuboctahedra, and faces with two equivalent YbGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.28 Å) Yb–Fe bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.79–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with seven FeYb2Ga6Fe4 cuboctahedra, faces with nine FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with six FeYb2Ga6Fe4 cuboctahedra, faces with ten FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.54 Å) and four longer (2.59 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. There are four shorter (2.59 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Fe, and three Ga atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.91 Å.
DOI: 10.17188/1679888
title: Materials Data on SrLa2(CoO3)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: 10.17188/1679889
title: Materials Data on Li6V5SbO12 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: 10.17188/1679890
title: Materials Data on SbN2F5 by Materials Project

description: N2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There is one shorter (1.87 Å) and four longer (1.90 Å) Sb–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1679892
title: Materials Data on Na2FeO3 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: 10.17188/1679893
title: Materials Data on Li2Mn3SnO8 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: 10.17188/1679895
title: Materials Data on LuMoBrO4 by Materials Project

description: LuMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Lu–O bond distances ranging from 2.21–2.38 Å. There are a spread of Lu–Br bond distances ranging from 2.85–2.89 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Lu–O bond distances ranging from 2.21–2.36 Å. The Lu–Br bond length is 2.99 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Lu3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Lu3+ atoms.
DOI: 10.17188/1679896
title: Materials Data on Ti6Ga16Ru7 by Materials Project

description: Ti6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Ti–Ru bond lengths are 3.08 Å. There are four shorter (2.72 Å) and four longer (2.84 Å) Ti–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted face and corner-sharing RuTi4Ga8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.67 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Ru atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti and four Ru atoms.
DOI: 10.17188/1679897
title: Materials Data on Dy2Si3Pd by Materials Project

description: Dy2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pd and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing DySi8Pd4 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.20 Å) Dy–Pd bond lengths. There are four shorter (3.04 Å) and four longer (3.15 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded to twelve equivalent Si atoms to form a mixture of edge and face-sharing DySi12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) Dy–Si bond lengths. Pd is bonded in a 3-coordinate geometry to six equivalent Dy and three equivalent Si atoms. All Pd–Si bond lengths are 2.41 Å. Si is bonded in a 1-coordinate geometry to six Dy, one Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.36 Å.
DOI: 10.17188/1679898
title: Materials Data on Sm3B2(O2F)3 by Materials Project

description: Sm3B2(O2F)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Sm–O bond distances ranging from 2.36–2.66 Å. There are one shorter (2.31 Å) and one longer (2.59 Å) Sm–F bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Sm–O bond lengths. There are a spread of Sm–F bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Sm3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Sm3+ atoms.
DOI: 10.17188/1679899
title: Materials Data on Ge by Materials Project

description: Ge is graphite structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Ge sheets oriented in the (0, 0, 1) direction. Ge is bonded in a trigonal non-coplanar geometry to three equivalent Ge atoms. All Ge–Ge bond lengths are 2.44 Å.
DOI: 10.17188/1679900
title: Materials Data on CrRh by Materials Project

description: CrRh crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr is bonded to six equivalent Rh atoms to form a mixture of distorted face, edge, and corner-sharing CrRh6 cuboctahedra. All Cr–Rh bond lengths are 2.61 Å. Rh is bonded to six equivalent Cr atoms to form a mixture of distorted face, edge, and corner-sharing RhCr6 cuboctahedra.
DOI: 10.17188/1679902
title: Materials Data on Li3V3P8O29 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: 10.17188/1679903
title: Materials Data on Ti5CoSe10 by Materials Project

description: Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.51 Å) and two longer (2.52 Å) Co–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms.
DOI: 10.17188/1679904
title: Materials Data on PrAl4Ni by Materials Project

description: PrNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Pr–Ni bond lengths are 3.32 Å. There are a spread of Pr–Al bond distances ranging from 3.04–3.34 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Pr and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.31–2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Pr and six Al atoms. There are four shorter (2.92 Å) and two longer (3.06 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted single-bond geometry to three equivalent Pr, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three equivalent Ni, and one Al atom.
DOI: 10.17188/1679906
title: Materials Data on Tm2CoGe4 by Materials Project

description: Tm2CoGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.95–3.15 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Tm–Co bond lengths are 3.18 Å. There are a spread of Tm–Ge bond distances ranging from 3.03–3.26 Å. Co is bonded in a 5-coordinate geometry to four equivalent Tm and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.27–2.32 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Tm, two equivalent Co, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four Tm, two equivalent Co, and four equivalent Ge atoms. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Tm, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Tm and two equivalent Ge atoms.