cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714123
title: Materials Data on NbMoN2 by Materials Project

description: NbMoN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb4+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent MoN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent MoN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–N bond lengths are 2.21 Å. Mo2+ is bonded to six equivalent N3- atoms to form MoN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent MoN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mo–N bond lengths are 2.19 Å. N3- is bonded to three equivalent Nb4+ and three equivalent Mo2+ atoms to form a mixture of corner and edge-sharing NNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1714125
title: Materials Data on CeTi2O6 by Materials Project

description: CeTi2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce4+ is bonded to six O2- atoms to form distorted CeO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are two shorter (2.27 Å) and four longer (2.30 Å) Ce–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CeO6 octahedra, and edges with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ce4+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1714126
title: Materials Data on K2Al2O2F9 by Materials Project

description: K2Al2F9O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one K2Al2F9 framework. In the K2Al2F9 framework, K is bonded in a 6-coordinate geometry to six F atoms. There are a spread of K–F bond distances ranging from 2.53–2.74 Å. Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Al–F bond distances ranging from 1.74–1.90 Å. There are five inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Al atoms. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the third F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the fourth F site, F is bonded in a distorted single-bond geometry to two equivalent K and one Al atom. In the fifth F site, F is bonded in a linear geometry to two equivalent Al atoms.
DOI: 10.17188/1714127
title: Materials Data on K3NdCl6 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: 10.17188/1714129
title: Materials Data on Tb(IO3)3 by Materials Project

description: Tb(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.56 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.13 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.75 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two I5+ atoms. There are one shorter (1.94 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.
DOI: 10.17188/1714130
title: Materials Data on KTa3(TeO6)2 by Materials Project

description: KTa3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Ta–O bond distances ranging from 1.88–2.12 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ta5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Ta5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1714131
title: Materials Data on Dy(NiB)2 by Materials Project

description: Dy(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Dy–B bond distances ranging from 2.69–2.89 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.06 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Dy3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.73 Å.
DOI: 10.17188/1714132
title: Materials Data on Cs2TmAgCl6 by Materials Project

description: Cs2TmAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent TmCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.82 Å. Tm3+ is bonded to six equivalent Cl1- atoms to form TmCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–Cl bond lengths are 2.61 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent TmCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.79 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Tm3+, and one Ag1+ atom.
DOI: 10.17188/1714133
title: Materials Data on CrCu(PSe3)2 by Materials Project

description: CrCu(PSe3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one CrCu(PSe3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Cr–Se bond lengths are 2.56 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share edges with three equivalent CrSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.65–2.71 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.23 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+, one Cu1+, and one P4+ atom.
DOI: 10.17188/1714134
title: Materials Data on LiTl2Pd by Materials Project

description: LiPdTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPdTl2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.90 Å. Pd is bonded in a linear geometry to two equivalent Tl atoms. Both Pd–Tl bond lengths are 2.61 Å. Tl is bonded in a linear geometry to one Li and one Pd atom.
DOI: 10.17188/1714135
title: Materials Data on NaPrTiNbO6F by Materials Project

description: NaPrTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent PrO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.63 Å) and four longer (2.73 Å) Na–O bond lengths. Both Na–F bond lengths are 2.20 Å. Pr3+ is bonded to six O2- and two equivalent F1- atoms to form distorted PrO6F2 hexagonal bipyramids that share edges with two equivalent PrO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.54 Å) and two longer (2.61 Å) Pr–O bond lengths. Both Pr–F bond lengths are 2.33 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent PrO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent PrO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–45°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Pr3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Pr3+ atoms to form corner-sharing FNa2Pr2 tetrahedra.
DOI: 10.17188/1714136
title: Materials Data on LiVPO5 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: 10.17188/1714139
title: Materials Data on Tm3(Al3Ru)4 by Materials Project

description: Tm3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Tm–Ru bond lengths are 3.35 Å. There are a spread of Tm–Al bond distances ranging from 2.95–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.57 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Tm and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tm and three equivalent Ru atoms. In the second Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Tm and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tm and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Tm and two equivalent Ru atoms.
DOI: 10.17188/1714140
title: Materials Data on As7Rh12 by Materials Project

description: Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.40–2.51 Å. In the second Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.48–2.58 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Rh–As bond distances ranging from 2.51–2.62 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Rh–As bond distances ranging from 2.56–2.62 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 6-coordinate geometry to six Rh atoms. In the second As site, As is bonded in a 8-coordinate geometry to eight Rh atoms. In the third As site, As is bonded in a 8-coordinate geometry to eight Rh atoms.
DOI: 10.17188/1714141
title: Materials Data on Dy2ZnTe2(SO7)2 by Materials Project

description: Dy2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.56 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are two shorter (2.04 Å) and four longer (2.15 Å) Zn–O bond lengths. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Dy3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+, one Zn2+, and one Te4+ atom.
DOI: 10.17188/1714142
title: Materials Data on Li3Fe(CO3)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: 10.17188/1714143
title: Materials Data on GaSbO4 by Materials Project

description: GaSbO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent SbO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (1.99 Å) and two longer (2.06 Å) Ga–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (1.99 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Sb5+ atom.
DOI: 10.17188/1714144
title: Materials Data on Ti2FeRe by Materials Project

description: Ti2ReFe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2ReFe ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Re and one Fe atom. The Ti–Re bond length is 2.28 Å. The Ti–Fe bond length is 2.32 Å. Re is bonded in a linear geometry to two equivalent Ti atoms. Fe is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1714145
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgGa2 sheet oriented in the (0, 0, 1) direction. Mg is bonded to three equivalent Ga atoms to form distorted MgGa3 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with six equivalent GaGa12 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.97 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and a faceface with one GaGa12 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa3 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa3 cuboctahedra, and faces with thirteen GaMg3Ga3 cuboctahedra. There are three shorter (3.06 Å) and six longer (3.07 Å) Ga–Ga bond lengths.
DOI: 10.17188/1714147
title: Materials Data on Zn4Cu11(SnSe4)5 by Materials Project

description: Cu11Zn4(SnSe4)5 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are five inequivalent Cu+1.09+ sites. In the first Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the second Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the third Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu+1.09+ site, Cu+1.09+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five CuSe4 tetrahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. In the fifth Cu+1.09+ site, Cu+1.09+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Sn–Se bond lengths are 2.63 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra and corners with nine CuSe4 tetrahedra. There are one shorter (2.61 Å) and three longer (2.64 Å) Sn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to three Cu+1.09+ and one Sn4+ atom to form corner-sharing SeCu3Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.09+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.
DOI: 10.17188/1714148
title: Materials Data on Li5MnO3F 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: 10.17188/1714149
title: Materials Data on Li7Mn(OF)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