cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1690794
title: Materials Data on Li2V(CO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1690795
title: Materials Data on Li3Zr by Materials Project

description: Li3Zr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Zr atoms. All Li–Li bond lengths are 2.90 Å. All Li–Zr bond lengths are 2.90 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Zr atoms. All Li–Zr bond lengths are 3.35 Å. Zr is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1690796
title: Materials Data on Fe3S2O15 by Materials Project

description: (Fe3(SO7)2)2O2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three water molecules and three Fe3(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3(SO7)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Fe–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1690797
title: Materials Data on Na3V3H6O7 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: 10.17188/1690798
title: Materials Data on Yb2I2O by Materials Project

description: Yb2OI2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2OI2 cluster. Yb2+ is bonded in a linear geometry to one O2- and one I1- atom. The Yb–O bond length is 2.04 Å. The Yb–I bond length is 2.88 Å. O2- is bonded in a linear geometry to two equivalent Yb2+ atoms. I1- is bonded in a single-bond geometry to one Yb2+ atom.
DOI: 10.17188/1690800
title: Materials Data on Co2BiB(PO5)2 by Materials Project

description: Co2BBi(PO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 2.09–2.22 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one BO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent BiO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Co2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one B3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Co2+, one B3+, and one Bi3+ atom.
DOI: 10.17188/1690803
title: Materials Data on AlCuO3 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: 10.17188/1690804
title: Materials Data on Zr(GaFe)6 by Materials Project

description: Zr(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Zr is bonded to twelve Fe and eight Ga atoms to form distorted ZrGa8Fe12 hexagonal bipyramids that share corners with eight equivalent ZrGa8Fe12 hexagonal bipyramids, faces with twenty-four FeZr2Ga6Fe4 cuboctahedra, and faces with two equivalent ZrGa8Fe12 hexagonal bipyramids. There are four shorter (3.24 Å) and eight longer (3.26 Å) Zr–Fe bond lengths. There are two shorter (2.79 Å) and six longer (2.93 Å) Zr–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Zr, four equivalent Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with seven FeZr2Ga6Fe4 cuboctahedra, faces with nine FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Zr, four Fe, and six Ga atoms to form distorted FeZr2Ga6Fe4 cuboctahedra that share corners with fourteen FeZr2Ga6Fe4 cuboctahedra, edges with six FeZr2Ga6Fe4 cuboctahedra, faces with ten FeZr2Ga6Fe4 cuboctahedra, and faces with four equivalent ZrGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are two shorter (2.54 Å) and four longer (2.58 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, six Fe, and one Ga atom. The Ga–Ga bond length is 2.88 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, six Fe, and two equivalent Ga atoms.
DOI: 10.17188/1690805
title: Materials Data on Li11Ni13O24 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: 10.17188/1690806
title: Materials Data on Gd3NbO7 by Materials Project

description: Gd3NbO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.66 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent NbO6 octahedra, and edges with three equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Gd–O bond distances ranging from 2.25–2.50 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1690807
title: Materials Data on LaCePd6 by Materials Project

description: CeLaPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCe4Pd8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.97 Å) Ce–Pd bond lengths. La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent LaPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, edges with eight equivalent PdCe4Pd8 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, and faces with four equivalent LaPd12 cuboctahedra. There are four shorter (2.97 Å) and eight longer (3.02 Å) La–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and eight equivalent Pd atoms to form distorted PdCe4Pd8 cuboctahedra that share corners with four equivalent PdCe4Pd8 cuboctahedra, edges with eight equivalent LaPd12 cuboctahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCe4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce, two equivalent La, and two equivalent Pd atoms.
DOI: 10.17188/1690808
title: Materials Data on Cs3Ge2Sb3O13 by Materials Project

description: Cs3Ge2Sb3O13 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.98 Å) and one longer (3.08 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with six SbO6 octahedra and corners with six equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are four shorter (3.39 Å) and two longer (3.41 Å) Cs–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SbO6 octahedra, corners with three equivalent CsO6 pentagonal pyramids, and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–63°. There is one shorter (1.74 Å) and three longer (1.77 Å) Ge–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent CsO6 pentagonal pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (1.99 Å) and two longer (2.06 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent CsO6 pentagonal pyramids, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ge4+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms.
DOI: 10.17188/1690810
title: Materials Data on WS2O9 by Materials Project

description: WS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one WS2O9 sheet oriented in the (1, 0, 0) direction. W6+ is bonded to seven O2- atoms to form distorted WO7 pentagonal bipyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.71–2.23 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid and an edgeedge with one WO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one WO7 pentagonal bipyramid and an edgeedge with one WO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.42–1.56 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and one S6+ atom.
DOI: 10.17188/1690811
title: Materials Data on Fe(Bi5O8)5 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: 10.17188/1690812
title: Materials Data on USeS by Materials Project

description: USSe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four equivalent S2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.07 Å. There are two shorter (2.71 Å) and two longer (2.81 Å) U–S bond lengths. Se2- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms. S2- is bonded in a distorted square co-planar geometry to four equivalent U4+ atoms.
DOI: 10.17188/1690813
title: Materials Data on CoP3H12NO7 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: 10.17188/1690816
title: Materials Data on NaYTi2O6 by Materials Project

description: NaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.68 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Y3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Y3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Y3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1690817
title: Materials Data on CaAl2(SiO5)2 by Materials Project

description: CaAl2(SiO5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent AlO6 octahedra and corners with six equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra, corners with four equivalent AlO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom.
DOI: 10.17188/1690818
title: Materials Data on Ta2NbW by Materials Project

description: Ta2NbW crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2NbW ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Nb and one W atom. The Ta–Nb bond length is 2.34 Å. The Ta–W bond length is 2.36 Å. Nb is bonded in a linear geometry to two equivalent Ta atoms. W is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1690819
title: Materials Data on KYbBeF6 by Materials Project

description: KBeYbF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with two equivalent KF12 cuboctahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent KF12 cuboctahedra, edges with three equivalent BeF4 tetrahedra, and faces with two equivalent KF12 cuboctahedra. There are a spread of K–F bond distances ranging from 2.90–3.23 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent KF12 cuboctahedra and edges with three equivalent KF12 cuboctahedra. There are a spread of Be–F bond distances ranging from 1.53–1.61 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.20–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Be2+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+, one Be2+, and one Yb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 1.99 Å. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Yb3+ atom.
DOI: 10.17188/1690820
title: Materials Data on Mg3(GaN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1690821
title: Materials Data on K2HgAsF6 by Materials Project

description: K2HgAsF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent AsF6 octahedra. All K–F bond lengths are 3.30 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent AsF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.64 Å. As2+ is bonded to six equivalent F1- atoms to form AsF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–F bond lengths are 2.01 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Hg2+, and one As2+ atom.
DOI: 10.17188/1690824
title: Materials Data on Li24Mn5Cr7O36 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