cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727734
title: Materials Data on Cr2FeS4 by Materials Project

description: FeCr2S4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with six equivalent FeS6 octahedra, edges with six equivalent CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–S bond distances ranging from 2.23–2.46 Å. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve equivalent CrS6 octahedra, edges with two equivalent FeS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.27 Å) and four longer (2.33 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cr3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1727736
title: Materials Data on SrCa7Ti2Mn6O24 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: 10.17188/1727737
title: Materials Data on CsMoS(ClO)2 by Materials Project

description: CsMoS(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.
DOI: 10.17188/1727738
title: Materials Data on Mg(NiO2)4 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: 10.17188/1727739
title: Materials Data on BaMg6W by Materials Project

description: BaMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8W2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are four shorter (3.34 Å) and eight longer (3.49 Å) Ba–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent W atoms to form distorted MgBa2Mg8W2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8W2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. There are one shorter (3.30 Å) and one longer (3.39 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.97 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8W2 cuboctahedra.
DOI: 10.17188/1727740
title: Materials Data on Ba8Ca4Cu8Hg4O25 by Materials Project

description: Ba8Ca4Cu8Hg4O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.86 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.63 Å) Hg–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the sixth O2- site, O2- is bonded to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1727742
title: Materials Data on Ti2V2GaS8 by Materials Project

description: Ti2V2GaS8 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent VS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.34–2.61 Å. V+2.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent TiS6 octahedra. There are a spread of V–S bond distances ranging from 2.35–2.53 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one V+2.50+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V+2.50+ atoms. In the third S2- site, S2- is bonded to two equivalent Ti4+, one V+2.50+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STi2VGa tetrahedra. In the fourth S2- site, S2- is bonded to one Ti4+, two equivalent V+2.50+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing STiV2Ga tetrahedra.
DOI: 10.17188/1727743
title: Materials Data on Zn2SiHO5 by Materials Project

description: (Zn4Si2O7(OH)2)2O2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of two water molecules and one Zn4Si2O7(OH)2 framework. In the Zn4Si2O7(OH)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six ZnO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one H atom.
DOI: 10.17188/1727744
title: Materials Data on YbSi3C4 by Materials Project

description: Si3YbC4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent C+3.75- atoms to form distorted YbC6 octahedra that share corners with six equivalent SiC6 octahedra, edges with six equivalent YbC6 octahedra, and edges with six equivalent SiC6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Yb–C bond lengths are 2.51 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six C+3.75- atoms to form distorted SiC6 octahedra that share corners with three equivalent YbC6 octahedra, corners with three equivalent SiC6 octahedra, edges with three equivalent YbC6 octahedra, and edges with nine SiC6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are three shorter (1.92 Å) and three longer (2.35 Å) Si–C bond lengths. In the second Si4+ site, Si4+ is bonded to six equivalent C+3.75- atoms to form a mixture of edge and corner-sharing SiC6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Si–C bond lengths are 2.04 Å. There are two inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded to six Si4+ atoms to form a mixture of edge and corner-sharing CSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C+3.75- site, C+3.75- is bonded in a 6-coordinate geometry to three equivalent Yb3+ and three equivalent Si4+ atoms.
DOI: 10.17188/1727745
title: Materials Data on Er10W2O21 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: 10.17188/1727747
title: Materials Data on Sm3Sc2Al3O12 by Materials Project

description: Sm3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.52 Å) Sm–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Al–O bond lengths are 1.80 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Sc3+, and one Al3+ atom.
DOI: 10.17188/1727748
title: Materials Data on Li2FeO2F 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: 10.17188/1727749
title: Materials Data on Mn4Be3Ge3SO12 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: 10.17188/1727750
title: Materials Data on Ca2TiAlSi2O9F by Materials Project

description: Ca2TiAlSi2O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. The Ca–F bond length is 2.29 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. Ti4+ is bonded to five O2- and one F1- atom to form TiO5F octahedra that share corners with two equivalent AlO5F octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.74–2.02 Å. The Ti–F bond length is 2.13 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two equivalent TiO5F octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. The Al–F bond length is 1.85 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO5F octahedra and corners with two equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO5F octahedra and corners with two equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Al3+ atom. F1- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Al3+ atom.
DOI: 10.17188/1727751
title: Materials Data on Tc(Br3N)2 by Materials Project

description: TcBr6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four hexabromotechnetium molecules.
DOI: 10.17188/1727752
title: Materials Data on Hf6NiBi2 by Materials Project

description: Hf6NiBi2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Bi atoms. Both Hf–Ni bond lengths are 2.60 Å. Both Hf–Bi bond lengths are 3.07 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to one Ni and four equivalent Bi atoms. The Hf–Ni bond length is 3.02 Å. All Hf–Bi bond lengths are 3.04 Å. Ni is bonded in a 9-coordinate geometry to nine Hf atoms. Bi is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1727753
title: Materials Data on LaCeSb2(SBr)4 by Materials Project

description: CeLaSb2(SBr)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CeLaSb2(SBr)4 sheets oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 9-coordinate geometry to five S2- and four Br1- atoms. There are a spread of Ce–S bond distances ranging from 2.97–3.14 Å. There are a spread of Ce–Br bond distances ranging from 3.07–3.22 Å. La3+ is bonded in a 9-coordinate geometry to three S2- and six Br1- atoms. There are a spread of La–S bond distances ranging from 2.94–3.29 Å. There are a spread of La–Br bond distances ranging from 3.09–3.33 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.54 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.43 Å) and two longer (2.51 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one La3+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ce3+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one La3+, and one Sb3+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to one Ce3+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Ce3+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms.
DOI: 10.17188/1727754
title: Materials Data on Rb3LuF6 by Materials Project

description: Rb3LuF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.78 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.61 Å. Lu3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.12 Å) and two longer (2.16 Å) Lu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Lu3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Lu3+ atom.
DOI: 10.17188/1727755
title: Materials Data on Gd2VFeO6 by Materials Project

description: Gd2VFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.75 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Fe–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one V3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one V3+, and one Fe3+ atom.