cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677349
title: Materials Data on Th2(FeCo)5 by Materials Project

description: Th2(FeCo)5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to twelve Fe and six Co atoms. There are a spread of Th–Fe bond distances ranging from 3.20–3.23 Å. There are four shorter (2.84 Å) and two longer (2.93 Å) Th–Co bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to eight Fe and ten Co atoms. All Th–Fe bond lengths are 3.18 Å. There are a spread of Th–Co bond distances ranging from 2.88–3.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted FeTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with ten FeTh4Fe4Co4 cuboctahedra, and faces with ten FeTh4Fe4Co4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.51 Å. In the third Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are three shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Th, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Th and six Fe atoms. In the third Co site, Co is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted CoTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe3Co5 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe3Co5 cuboctahedra.
DOI: 10.17188/1677350
title: Materials Data on Li4Fe5P6WO24 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: 10.17188/1677351
title: Materials Data on LiMn2F9 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: 10.17188/1677353
title: Materials Data on KZnH5(SO5)2 by Materials Project

description: KZnH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.16 Å. There are five 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. 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 ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S6+ atom.
DOI: 10.17188/1677354
title: Materials Data on Ni4CN4 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: 10.17188/1677355
title: Materials Data on Ba3Sm(BO2)9 by Materials Project

description: Ba3Sm(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.77 Å) and three longer (2.94 Å) Ba–O bond lengths. Sm3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.35 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1677356
title: Materials Data on Co3(PO5)2 by Materials Project

description: Co3(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with three CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Co–O bond distances ranging from 1.85–2.26 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Co–O bond distances ranging from 1.86–2.16 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co+3.33+ atoms.
DOI: 10.17188/1677358
title: Materials Data on Hf3Co by Materials Project

description: Hf3Co is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Co atoms to form distorted HfHf8Co4 cuboctahedra that share corners with twelve equivalent HfHf8Co4 cuboctahedra, edges with eight equivalent CoHf12 cuboctahedra, edges with sixteen equivalent HfHf8Co4 cuboctahedra, faces with four equivalent CoHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Co4 cuboctahedra. All Hf–Hf bond lengths are 3.00 Å. All Hf–Co bond lengths are 3.00 Å. Co is bonded to twelve equivalent Hf atoms to form CoHf12 cuboctahedra that share corners with twelve equivalent CoHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Co4 cuboctahedra, faces with six equivalent CoHf12 cuboctahedra, and faces with twelve equivalent HfHf8Co4 cuboctahedra.
DOI: 10.17188/1677359
title: Materials Data on GeTe4Pb3 by Materials Project

description: (PbTe)3GeTe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–Te bond distances ranging from 3.19–3.27 Å. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.23 Å) and two longer (3.39 Å) Pb–Te bond lengths. Ge2+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent GeTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (3.07 Å) and four longer (3.23 Å) Ge–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Pb2+ and one Ge2+ atom to form a mixture of edge and corner-sharing TeGePb5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second Te2- site, Te2- is bonded to two equivalent Pb2+ and four equivalent Ge2+ atoms to form TeGe4Pb2 octahedra that share corners with six TeGe4Pb2 octahedra and edges with twelve TeGePb5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TeGe4Pb2 octahedra and edges with twelve TeGePb5 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1677361
title: Materials Data on NiPO5 by Materials Project

description: NiPO5 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one NiPO5 sheet oriented in the (0, 0, 1) direction. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–O bond distances ranging from 1.88–2.16 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ni and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ni and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ni and one P atom.
DOI: 10.17188/1677362
title: Materials Data on Ho5Bi2Pd by Materials Project

description: Ho5PdBi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Ho–Bi bond lengths. In the second Ho site, Ho is bonded to one Pd and four equivalent Bi atoms to form distorted edge-sharing HoBi4Pd square pyramids. The Ho–Pd bond length is 2.97 Å. There are two shorter (3.17 Å) and two longer (3.19 Å) Ho–Bi bond lengths. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Pd and four equivalent Bi atoms. The Ho–Pd bond length is 2.86 Å. There are two shorter (3.25 Å) and two longer (3.28 Å) Ho–Bi bond lengths. In the fourth Ho site, Ho is bonded in a 2-coordinate geometry to two equivalent Pd and three equivalent Bi atoms. There are one shorter (2.91 Å) and one longer (2.97 Å) Ho–Pd bond lengths. There are a spread of Ho–Bi bond distances ranging from 3.33–3.59 Å. Pd is bonded in a 7-coordinate geometry to seven Ho atoms. Bi is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1677364
title: Materials Data on Li2VOF5 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: 10.17188/1677365
title: Materials Data on Ti(PO4)2 by Materials Project

description: (TiO)P2O7 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one (TiO)P2O7 sheet oriented in the (0, 0, 1) direction. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the second O site, O is bonded in a linear geometry to one Ti and one P atom. In the third O site, O is bonded in a linear geometry to one Ti and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ti and one P atom. In the sixth O site, O is bonded in a single-bond geometry to one P atom.
DOI: 10.17188/1677366
title: Materials Data on VPbOF5 by Materials Project

description: VPbOF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. V5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The V–O bond length is 1.60 Å. There are four shorter (1.87 Å) and one longer (2.16 Å) V–F bond lengths. Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.52 Å) and four longer (2.53 Å) Pb–F bond lengths. O2- is bonded in a single-bond geometry to one V5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom.
DOI: 10.17188/1677367
title: Materials Data on VCrCuS4 by Materials Project

description: VCrCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent CrS6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) V–S bond lengths. Cr2+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent VS6 octahedra. There are four shorter (2.39 Å) and two longer (2.40 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent VS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V5+, one Cr2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to one V5+, two equivalent Cr2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SVCr2Cu trigonal pyramids.
DOI: 10.17188/1677369
title: Materials Data on Pr3AlFeS7 by Materials Project

description: Pr3FeAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.04 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.01 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.03 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.62 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Pr3+ and one Al3+ atom.
DOI: 10.17188/1677370
title: Materials Data on Li4V3P4O15 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: 10.17188/1677371
title: Materials Data on ErAlGa by Materials Project

description: ErGaAl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Ga and six equivalent Al atoms to form a mixture of edge and face-sharing ErAl6Ga6 cuboctahedra. All Er–Ga bond lengths are 3.11 Å. All Er–Al bond lengths are 3.11 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Al atoms. All Ga–Al bond lengths are 2.58 Å. Al is bonded in a 3-coordinate geometry to six equivalent Er and three equivalent Ga atoms.
DOI: 10.17188/1677372
title: Materials Data on AlCo(OF)6 by Materials Project

description: CoO6AlF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four cobalt;hexahydrate molecules and four AlF6 clusters. In each AlF6 cluster, Al is bonded in an octahedral geometry to six F atoms. There are a spread of Al–F bond distances ranging from 1.81–1.84 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1677373
title: Materials Data on U2NiO6 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: 10.17188/1677375
title: Materials Data on Te6IrCl3 by Materials Project

description: IrTe6Cl3 crystallizes in the trigonal R-3c space group. The structure is one-dimensional and consists of three IrTe6Cl3 ribbons oriented in the (0, 0, 1) direction. Ir3+ is bonded in an octahedral geometry to six equivalent Te atoms. All Ir–Te bond lengths are 2.70 Å. Te is bonded in a 4-coordinate geometry to one Ir3+, two equivalent Te, and one Cl1- atom. Both Te–Te bond lengths are 2.92 Å. The Te–Cl bond length is 2.82 Å. Cl1- is bonded in an L-shaped geometry to two equivalent Te atoms.