cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738174
title: Materials Data on LiInSe2 by Materials Project

description: LiInSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.84 Å) Li–Se bond lengths. In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent InSe6 octahedra, edges with four equivalent InSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.73 Å) and four longer (2.84 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent In3+ atoms to form a mixture of edge and corner-sharing SeLi2In4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent In3+ atoms to form SeLi4In2 octahedra that share corners with six equivalent SeLi4In2 octahedra and edges with twelve SeLi2In4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1738175
title: Materials Data on PrMn7O12 by Materials Project

description: PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.64–2.71 Å. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and three Mn3+ atoms.
DOI: 10.17188/1738176
title: Materials Data on HfAlW4 by Materials Project

description: HfW4Al is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Al atoms. All Hf–W bond lengths are 3.13 Å. All Hf–Al bond lengths are 3.26 Å. W is bonded to three equivalent Hf, six equivalent W, and three equivalent Al atoms to form a mixture of corner, edge, and face-sharing WHf3Al3W6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) W–W bond lengths. All W–Al bond lengths are 3.12 Å. Al is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms.
DOI: 10.17188/1738177
title: Materials Data on Na5Lu(SiO3)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1738178
title: Materials Data on Tl2F3 by Materials Project

description: TlTlF3 is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one thallium molecule and one TlF3 framework. In the TlF3 framework, Tl is bonded to six equivalent F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–F bond lengths are 2.36 Å. F is bonded in a linear geometry to two equivalent Tl atoms.
DOI: 10.17188/1738179
title: Materials Data on ZnCo2(CuO4)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: 10.17188/1738181
title: Materials Data on Li2FeF4 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: 10.17188/1738182
title: Materials Data on Li4Mn5Cu3O16 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: 10.17188/1738184
title: Materials Data on Ti4GaC3 by Materials Project

description: Ti4GaC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two gallium molecules and two Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti4C3 sheet, there are two inequivalent Ti+2.25+ sites. In the first Ti+2.25+ site, Ti+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.08 Å. In the second Ti+2.25+ site, Ti+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1738185
title: Materials Data on ErMg5 by Materials Project

description: Mg5Er is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Er atoms to form MgEr3Mg9 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.40 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgEr3Mg9 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgEr3Mg9 cuboctahedra, a faceface with one ErEr6Mg6 cuboctahedra, and faces with nineteen MgEr3Mg9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Mg–Mg bond lengths. Er is bonded to six equivalent Mg and six equivalent Er atoms to form ErEr6Mg6 cuboctahedra that share corners with six equivalent ErEr6Mg6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent ErEr6Mg6 cuboctahedra, edges with twelve equivalent MgEr3Mg9 cuboctahedra, faces with six equivalent ErEr6Mg6 cuboctahedra, and faces with fourteen MgEr3Mg9 cuboctahedra. All Er–Er bond lengths are 3.26 Å.
DOI: 10.17188/1738186
title: Materials Data on Cs2Hg3(GeS4)2 by Materials Project

description: Cs2Hg3(GeS4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.01 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.46–3.10 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.38 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.24–2.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg2+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Hg2+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Hg2+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Hg2+, and one Ge4+ atom.
DOI: 10.17188/1738187
title: Materials Data on Ba7Ga5AgSe15 by Materials Project

description: Ba7AgGa5Se15 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.94 Å. Ag1+ is bonded to four Se2- atoms to form AgSe4 trigonal pyramids that share corners with four GaSe4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.96 Å) Ag–Se bond lengths. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are one shorter (2.36 Å) and three longer (2.45 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and a cornercorner with one AgSe4 trigonal pyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.45 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.44 Å) and one longer (2.46 Å) Ga–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Ba2+, one Ag1+, and one Ga3+ atom to form corner-sharing SeBa3GaAg trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form corner-sharing SeBa4Ga trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded to six Ba2+ atoms to form corner-sharing SeBa6 octahedra. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Ag1+, and one Ga3+ atom.
DOI: 10.17188/1738188
title: Materials Data on InHgPb2 by Materials Project

description: HgInPb2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgInPb2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Pb atoms. Both Hg–Pb bond lengths are 2.93 Å. In is bonded in a linear geometry to two equivalent Pb atoms. Both In–Pb bond lengths are 2.81 Å. Pb is bonded in a linear geometry to one Hg and one In atom.
DOI: 10.17188/1738190
title: Materials Data on ZrTl2PbSe4 by Materials Project

description: ZrTl2PbSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent ZrSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Zr–Se bond distances ranging from 2.69–2.80 Å. Tl1+ is bonded to six Se2- atoms to form distorted TlSe6 octahedra that share corners with three equivalent ZrSe6 octahedra, corners with three equivalent PbSe6 octahedra, edges with three equivalent ZrSe6 octahedra, edges with three equivalent PbSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Tl–Se bond distances ranging from 3.22–3.44 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with two equivalent PbSe6 octahedra, edges with four equivalent ZrSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are four shorter (3.08 Å) and two longer (3.09 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Zr4+, three equivalent Tl1+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing SeZr2Tl3Pb octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second Se2- site, Se2- is bonded to one Zr4+, three equivalent Tl1+, and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl3Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°.
DOI: 10.17188/1738191
title: Materials Data on BaSrMgWO6 by Materials Project

description: BaSrMgWO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. All Ba–O bond lengths are 2.88 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. All Sr–O bond lengths are 2.88 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, one Mg2+, and one W6+ atom.
DOI: 10.17188/1738192
title: Materials Data on Li8MnFe7(PO4)8 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: 10.17188/1738193
title: Materials Data on BaPt3O4 by Materials Project

description: BaPt3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.62 Å. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.14 Å. O2- is bonded to two equivalent Ba2+ and three equivalent Pt2+ atoms to form a mixture of edge and corner-sharing OBa2Pt3 trigonal bipyramids.
DOI: 10.17188/1738194
title: Materials Data on MnAs2F12 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: 10.17188/1738195
title: Materials Data on ZrWN3 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: 10.34740/kaggle/dsv/1906519
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.17188/1738196
title: Materials Data on CaC2 by Materials Project

description: CaC2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two calcium, dimethyl- molecules. Ca2+ is bonded in a linear geometry to two equivalent C1- atoms. Both Ca–C bond lengths are 2.24 Å. C1- is bonded in a single-bond geometry to one Ca2+ atom.
DOI: 10.17188/1738197
title: Materials Data on Co6O5F7 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: 10.17188/1738198
title: Materials Data on ThPbI12 by Materials Project

description: ThI6PbI6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one PbI6 sheet oriented in the (0, 0, 1) direction and one ThI6 sheet oriented in the (0, 0, 1) direction. In the PbI6 sheet, Pb2+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Pb–I bond distances ranging from 3.04–3.93 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two I+0.50- atoms. There are one shorter (2.96 Å) and one longer (3.33 Å) I–I bond lengths. In the second I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Pb2+ and two equivalent I+0.50- atoms. Both I–I bond lengths are 3.47 Å. In the third I+0.50- site, I+0.50- is bonded in a linear geometry to two equivalent I+0.50- atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 1-coordinate geometry to one Pb2+ and two I+0.50- atoms. The I–I bond length is 2.78 Å. In the ThI6 sheet, Th4+ is bonded in a 8-coordinate geometry to eight I+0.50- atoms. There are a spread of Th–I bond distances ranging from 2.96–3.56 Å. There are four inequivalent I+0.50- sites. In the first I+0.50- site, I+0.50- is bonded in a single-bond geometry to one Th4+ atom. In the second I+0.50- site, I+0.50- is bonded in a distorted linear geometry to two equivalent I+0.50- atoms. Both I–I bond lengths are 3.01 Å. In the third I+0.50- site, I+0.50- is bonded in a water-like geometry to two equivalent Th4+ atoms. In the fourth I+0.50- site, I+0.50- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two I+0.50- atoms. The I–I bond length is 3.23 Å.
DOI: 10.17188/1738200
title: Materials Data on Li7Mn5O12 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: 10.17188/1738201
title: Materials Data on LiMoPO5 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: 10.17188/1738203
title: Materials Data on NaLa(SeO5)2 by Materials Project

description: NaLa(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one La, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one La, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one La, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one La atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, one La, and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one La, and one Se atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one La, and one Se atom.
DOI: 10.17188/1738204
title: Materials Data on Cr2Fe3(SiO4)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