cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279775
title: Materials Data on La2GeO5 by Materials Project

description: La2GeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent GeO4 tetrahedra, edges with six equivalent LaO7 hexagonal pyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.65 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent LaO7 hexagonal pyramids and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ge4+ atom.
DOI: 10.17188/1279777
title: Materials Data on LiEu4C3(IN2)3 by Materials Project

description: LiI3Eu4(CN2)3 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of one LiI3 ribbon oriented in the (0, 0, 1) direction and one Eu4(CN2)3 framework. In the LiI3 ribbon, Li1+ is bonded to six equivalent I1- atoms to form face-sharing LiI6 octahedra. All Li–I bond lengths are 2.98 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Li1+ atoms. In the Eu4(CN2)3 framework, there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Eu–N bond lengths are 2.65 Å. In the second Eu2+ site, Eu2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Eu–N bond lengths are 2.59 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three Eu2+ and one C4+ atom.
DOI: 10.17188/1279778
title: Materials Data on BaBe2Si2O7 by Materials Project

description: BaBe2Si2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Be2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1279779
title: Materials Data on BaNdFe2O5 by Materials Project

description: NdBaFe2O5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.85–3.12 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are three shorter (2.51 Å) and five longer (2.52 Å) Nd–O bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five FeO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Fe+2.50+ atoms.
DOI: 10.17188/1279780
title: Materials Data on RbSO2F by Materials Project

description: RbSO2F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent F1- atoms. There are four shorter (3.03 Å) and two longer (3.16 Å) Rb–O bond lengths. There are one shorter (3.00 Å) and two longer (3.28 Å) Rb–F bond lengths. S4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both S–O bond lengths are 1.48 Å. The S–F bond length is 1.83 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S4+ atom. F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one S4+ atom.
DOI: 10.17188/1279781
title: Materials Data on Ba3MnNb2O9 (SG:164) 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: 10.17188/1279782
title: Materials Data on Sb2S2O9 by Materials Project

description: Sb2S2O9 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1279783
title: Materials Data on Gd2Al6Si4Au by Materials Project

description: Gd2AuAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six Si atoms to form distorted GdSi6 octahedra that share corners with twelve AlSiAu3 tetrahedra, edges with six equivalent GdSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Gd–Si bond lengths. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.58 Å) and two longer (2.64 Å) Au–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent GdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are one shorter (2.51 Å) and three longer (2.52 Å) Al–Si bond lengths. In the second Al site, Al is bonded to one Au and three equivalent Si atoms to form AlSi3Au tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with ten AlSiAu3 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Si bond lengths are 2.56 Å. In the third Al site, Al is bonded to three equivalent Au and one Si atom to form AlSiAu3 tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with twelve AlSiAu3 tetrahedra, and edges with six AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids.
DOI: 10.17188/1279784
title: Materials Data on C4SO2 by Materials Project

description: C2S(CO)2C4SO2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four dimethyl sulfide molecules, eight formaldehyde molecules, and four C4SO2 clusters. In each C4SO2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.21 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.73 Å. S2- is bonded in a 4-coordinate geometry to two C+1.50+ and two O2- atoms. There are one shorter (3.08 Å) and one longer (3.41 Å) S–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ and one S2- atom.
DOI: 10.17188/1279785
title: Materials Data on BaC2S2(OF)6 by Materials Project

description: Ba(SO3)2(CF3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight fluoroform molecules and two Ba(SO3)2 sheets oriented in the (1, 0, 0) direction. In each Ba(SO3)2 sheet, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.99 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S4+ atom.
DOI: 10.17188/1279786
title: Materials Data on Er5Al3Ni3Ge4 by Materials Project

description: Er5Ni3Al3Ge4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to four Ni, four Al, and four Ge atoms. There are a spread of Er–Ni bond distances ranging from 2.87–3.00 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Al bond lengths. There are two shorter (2.90 Å) and two longer (2.95 Å) Er–Ge bond lengths. In the second Er site, Er is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent Al, and five Ge atoms. There are one shorter (2.94 Å) and two longer (3.21 Å) Er–Ni bond lengths. Both Er–Al bond lengths are 3.17 Å. There are a spread of Er–Ge bond distances ranging from 2.90–2.97 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Ni, six Al, and four equivalent Ge atoms. The Er–Ni bond length is 2.80 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Er–Al bond lengths. All Er–Ge bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Er and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.43–2.54 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Er and six Al atoms. There are four shorter (2.60 Å) and two longer (2.63 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, two equivalent Ni, two Al, and two Ge atoms to form a mixture of distorted face and edge-sharing AlEr6Al2Ni2Ge2 cuboctahedra. There are one shorter (2.72 Å) and one longer (2.73 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Er, two equivalent Ni, two equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.67 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Er, one Ni, and two Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Er, three equivalent Ni, and one Al atom.
DOI: 10.17188/1279788
title: Materials Data on Na10EuSn12 by Materials Project

description: Na10EuSn12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 9-coordinate geometry to one Eu and nine equivalent Sn atoms. The Na–Eu bond length is 3.81 Å. There are three shorter (3.42 Å) and six longer (3.57 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to four equivalent Sn atoms to form corner-sharing NaSn4 tetrahedra. All Na–Sn bond lengths are 3.23 Å. Eu is bonded in a 12-coordinate geometry to four equivalent Na and twelve equivalent Sn atoms. All Eu–Sn bond lengths are 3.48 Å. Sn is bonded in a 9-coordinate geometry to five Na, one Eu, and three equivalent Sn atoms. There are one shorter (2.91 Å) and two longer (3.01 Å) Sn–Sn bond lengths.
DOI: 10.17188/1279789
title: Materials Data on Te3Pd13 by Materials Project

description: Pd13Te3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to four Pd and one Te atom. There are one shorter (3.01 Å) and three longer (3.10 Å) Pd–Pd bond lengths. The Pd–Te bond length is 2.58 Å. In the second Pd site, Pd is bonded to ten Pd and four equivalent Te atoms to form distorted corner-sharing PdTe4Pd10 tetrahedra. All Pd–Pd bond lengths are 3.07 Å. All Pd–Te bond lengths are 2.79 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to three Pd and two equivalent Te atoms. Both Pd–Pd bond lengths are 2.88 Å. Both Pd–Te bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to twelve Pd and two equivalent Te atoms. Both Pd–Te bond lengths are 2.79 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms. In the second Te site, Te is bonded in a body-centered cubic geometry to eight Pd atoms.
DOI: 10.17188/1279790
title: Materials Data on MnTl2GeTe4 by Materials Project

description: MnTl2GeTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share edges with two equivalent GeTe4 tetrahedra. All Mn–Te bond lengths are 2.77 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.49 Å. There are four shorter (3.60 Å) and four longer (3.69 Å) Tl–Te bond lengths. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share edges with two equivalent MnTe4 tetrahedra. All Ge–Te bond lengths are 2.65 Å. Te2- is bonded in a 2-coordinate geometry to one Mn2+, four equivalent Tl1+, and one Ge4+ atom.
DOI: 10.17188/1279791
title: Materials Data on GdFe3(BO3)4 by Materials Project

description: GdFe3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. All Gd–O bond lengths are 2.36 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Fe3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.
DOI: 10.17188/1279792
title: Materials Data on K2ZnGeO4 by Materials Project

description: K2ZnGeO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.07 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 2.80–3.32 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.86 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There is three shorter (1.99 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is three shorter (1.78 Å) and one longer (1.79 Å) Ge–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1279793
title: Materials Data on ErCoO3 (SG:62) 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: 10.17188/1279794
title: Materials Data on Pr7FeI12 by Materials Project

description: Pr7FeI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one Fe and five I atoms to form a mixture of distorted edge and corner-sharing PrFeI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Fe bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the second Pr site, Pr is bonded to six equivalent I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.18 Å. Fe is bonded in an octahedral geometry to six equivalent Pr atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.
DOI: 10.17188/1279795
title: Materials Data on Nb2Co4O9 (SG:165) 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