cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748558
title: Materials Data on PmGdCu2 by Materials Project

description: GdPmCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Gd–Cu bond lengths are 3.10 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Pm–Cu bond lengths are 3.10 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pm atoms.
DOI: 10.17188/1748559
title: Materials Data on Cs2KMoBr6 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: 10.17188/1748561
title: Materials Data on La4FeAs4Ru3O4 by Materials Project

description: La4Ru3FeAs4O4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) La–As bond lengths. There are one shorter (2.39 Å) and three longer (2.40 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra, edges with two equivalent RuAs4 tetrahedra, and edges with two equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.47 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.50 Å. As3- is bonded in a 1-coordinate geometry to four equivalent La3+, three Ru2+, and one Fe2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1748563
title: Materials Data on Y2MnSbO7 by Materials Project

description: Y2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent YO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Y–O bond distances ranging from 2.22–2.52 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.56 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (1.98 Å) and four longer (2.10 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are four shorter (1.99 Å) and two longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY4 tetrahedra and edges with four equivalent OY2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded to two Y3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OY2MnSb tetrahedra.
DOI: 10.17188/1748564
title: Materials Data on LaGaS3 by Materials Project

description: LaGaS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.83–3.29 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.30 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.35 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.34 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga tetrahedra. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two Ga3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Ga3+ atom. In the ninth S2- site, S2- is bonded to three La3+ and one Ga3+ atom to form distorted corner-sharing SLa3Ga trigonal pyramids.
DOI: 10.17188/1748565
title: Materials Data on Zr2Al3C4 by Materials Project

description: Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.
DOI: 10.17188/1748566
title: Materials Data on MgSi2 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: 10.17188/1748567
title: Materials Data on MgBeO3 by Materials Project

description: MgBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Mg–O bond lengths are 2.47 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.75 Å. O is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Be atoms.
DOI: 10.17188/1748568
title: Materials Data on GeAsW by Materials Project

description: WGeAs is Magnesium tetraboride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W is bonded in a 8-coordinate geometry to five equivalent Ge and three equivalent As atoms. There are three shorter (2.70 Å) and two longer (2.72 Å) W–Ge bond lengths. There are two shorter (2.57 Å) and one longer (2.63 Å) W–As bond lengths. Ge is bonded in a 5-coordinate geometry to five equivalent W atoms. As is bonded in a 4-coordinate geometry to three equivalent W and three equivalent As atoms. There are one shorter (2.46 Å) and two longer (2.82 Å) As–As bond lengths.
DOI: 10.17188/1748571
title: Materials Data on V4(OF3)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: 10.17188/1748572
title: Materials Data on BaLa4(CoO3)5 by Materials Project

description: BaLa4(CoO3)5 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–3.04 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.14 Å. There are three inequivalent Co+3.20+ sites. In the first Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.93–2.04 Å. In the second Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the third Co+3.20+ site, Co+3.20+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.86–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and two equivalent Co+3.20+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three La3+, and two Co+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.20+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Co+3.20+ atoms.
DOI: 10.17188/1748573
title: Materials Data on Mn6O5F7 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: 10.17188/1748574
title: Materials Data on Ga3Re by Materials Project

description: Ga3Re crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Re is bonded in a 9-coordinate geometry to one Re and eight Ga atoms. The Re–Re bond length is 2.67 Å. There are a spread of Re–Ga bond distances ranging from 2.52–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Re atoms. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Re atoms.
DOI: 10.17188/1748575
title: Materials Data on Rb3Nd(Cl3O)2 by Materials Project

description: Rb3Nd(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.
DOI: 10.17188/1748576
title: Materials Data on Nd2Ni12P5 by Materials Project

description: Nd2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to ten Ni and four P atoms. There are a spread of Nd–Ni bond distances ranging from 2.98–3.19 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Nd–P bond distances ranging from 3.06–3.12 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Nd and three P atoms. There are one shorter (2.13 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.33 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Nd and three P atoms. There are one shorter (2.17 Å) and two longer (2.30 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.25 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Nd and two P atoms. There are one shorter (2.21 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Nd and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ni atoms.
DOI: 10.17188/1748577
title: Materials Data on Co2NO6 by Materials Project

description: Co2NO6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one Co2NO6 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.31 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.21 Å) and one longer (1.46 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one N5+ atom.
DOI: 10.17188/1748578
title: Materials Data on La4CeZr3O14 by Materials Project

description: CeLa4Zr3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Ce–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All La–O bond lengths are 2.39 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.37 Å) and four longer (2.38 Å) La–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.25–2.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to two La3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OLa2Zr2 tetrahedra. In the third O2- site, O2- is bonded to one Ce4+, two equivalent La3+, and one Zr4+ atom to form a mixture of corner and edge-sharing OLa2CeZr tetrahedra.
DOI: 10.17188/1748579
title: Materials Data on AgO by Materials Project

description: AgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ag–O bond lengths. O2- is bonded to four equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OAg4 tetrahedra.
DOI: 10.17188/1748580
title: Materials Data on CsK2TiF6 by Materials Project

description: CsK2TiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.78 Å. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent TiF6 octahedra. All K–F bond lengths are 3.39 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 1.99 Å. F1- is bonded in a distorted linear geometry to one Cs1+, four equivalent K1+, and one Ti3+ atom.
DOI: 10.17188/1748581
title: Materials Data on FeO2F 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