cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753717
title: Materials Data on InRe2(CO)9 by Materials Project

description: (Re)2In(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four indium molecules, and eight rhenium molecules.
DOI: 10.17188/1753718
title: Materials Data on Li5V3P8O29 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: 10.17188/1753720
title: Materials Data on HfNb by Materials Project

description: HfNb crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two HfNb sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 12-coordinate geometry to four equivalent Nb atoms. All Hf–Nb bond lengths are 2.96 Å. Nb is bonded in a 12-coordinate geometry to four equivalent Hf atoms.
DOI: 10.17188/1753721
title: Materials Data on NaFe(SO)2 by Materials Project

description: NaFe(SO)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaFe(SO)2 sheets oriented in the (0, 1, 0) direction. Na1+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.34 Å) and two longer (2.36 Å) Na–O bond lengths. Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Fe–S bond lengths. S is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one O2- atom. The S–O bond length is 1.56 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one S atom.
DOI: 10.17188/1753722
title: Materials Data on Nd23Mg4Pt7 by Materials Project

description: Nd23Pt7Mg4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. There are one shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Nd bond distances ranging from 3.45–3.72 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. There are a spread of Mg–Nd bond distances ranging from 3.47–3.69 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Pt atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Pt bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.97 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Pt atoms. There are one shorter (2.94 Å) and two longer (2.95 Å) Nd–Pt bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pt atoms. All Nd–Pt bond lengths are 2.94 Å. In the fifth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the sixth Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 3.70 Å. In the eighth Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.06 Å) Nd–Pt bond lengths. In the ninth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Pt atoms. There are one shorter (3.58 Å) and one longer (3.70 Å) Nd–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms.
DOI: 10.17188/1753723
title: Materials Data on Li13Mn2O9 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: 10.17188/1753724
title: Materials Data on Fe5O3F7 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: 10.17188/1753725
title: Materials Data on TiCrCuS4 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: 10.17188/1753726
title: Materials Data on Ce3(NiGe)4 by Materials Project

description: Ce3Ni4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to eight Ni and six Ge atoms. There are a spread of Ce–Ni bond distances ranging from 3.14–3.19 Å. There are two shorter (3.11 Å) and four longer (3.12 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Ni and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeNi4Ge8 cuboctahedra. All Ce–Ni bond lengths are 3.09 Å. All Ce–Ge bond lengths are 3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.34 Å) and one longer (2.42 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.39 Å) and two longer (2.44 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Ni atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.54 Å.
DOI: 10.17188/1753727
title: Materials Data on BaTbFe4O7 by Materials Project

description: BaTbFe4O7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.76 Å) and six longer (3.20 Å) Ba–O bond lengths. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with three equivalent FeO4 tetrahedra and corners with nine equivalent FeO4 trigonal pyramids. There are three shorter (2.23 Å) and three longer (2.33 Å) Tb–O bond lengths. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent TbO6 octahedra, corners with two equivalent FeO4 tetrahedra, and corners with four equivalent FeO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent TbO6 octahedra and corners with six equivalent FeO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Tb3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Tb3+, and two equivalent Fe+2.25+ atoms.
DOI: 10.17188/1753728
title: Materials Data on Li24Mn7Cr5O36 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: 10.17188/1753729
title: Materials Data on Na3Al3Ge3O16 by Materials Project

description: Na3Al3Ge3O16 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.81 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Ge–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted hexagonal planar geometry to three equivalent Na and three equivalent O atoms. All O–O bond lengths are 1.70 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Ge atom. In the fourth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Na, one Al, and one Ge atom.
DOI: 10.17188/1753730
title: Materials Data on Na2CaFe2(PO4)3 by Materials Project

description: Na2CaFe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.38 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Fe+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe+2.50+, and one P5+ atom.
DOI: 10.17188/1753732
title: Materials Data on Ba(GdSe2)2 by Materials Project

description: Ba(GdSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.56 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.89–2.94 Å. In the second Gd3+ site, Gd3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Gd–Se bond distances ranging from 2.88–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 square pyramids. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Gd3 trigonal bipyramids.
DOI: 10.17188/1753733
title: Materials Data on Ce(PPt)2 by Materials Project

description: Ce(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.20 Å) and four longer (3.23 Å) Ce–P bond lengths. There are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.36 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 1-coordinate geometry to four equivalent Ce3+, five Pt+1.50+, and one P3- atom. The P–P bond length is 2.71 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Pt+1.50+ atoms.
DOI: 10.17188/1753734
title: Materials Data on LiFe2(BO3)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: 10.17188/1753735
title: Materials Data on ErAlCo by Materials Project

description: ErCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, five Co, and seven Al atoms. There are two shorter (3.23 Å) and one longer (3.24 Å) Er–Er bond lengths. There are a spread of Er–Co bond distances ranging from 2.86–3.17 Å. There are a spread of Er–Al bond distances ranging from 3.12–3.16 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er, seven Co, and five Al atoms. The Er–Er bond length is 2.92 Å. There are a spread of Er–Co bond distances ranging from 2.98–3.10 Å. There are a spread of Er–Al bond distances ranging from 3.01–3.15 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Er and six Al atoms to form CoEr6Al6 cuboctahedra that share corners with four equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al2Co4 cuboctahedra, edges with two equivalent CoEr6Al6 cuboctahedra, and faces with fourteen AlEr6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.61–2.72 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Er, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.48–2.85 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Er, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Er, four Co, and two equivalent Al atoms to form distorted AlEr6Al2Co4 cuboctahedra that share corners with two equivalent CoEr6Al6 cuboctahedra, corners with four equivalent AlEr6Al4Co2 cuboctahedra, edges with six equivalent AlEr6Al2Co4 cuboctahedra, faces with three equivalent CoEr6Al6 cuboctahedra, and faces with eight AlEr6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded to six Er, two equivalent Co, and four Al atoms to form distorted AlEr6Al4Co2 cuboctahedra that share corners with eight AlEr6Al2Co4 cuboctahedra, edges with two equivalent AlEr6Al4Co2 cuboctahedra, faces with four equivalent CoEr6Al6 cuboctahedra, and faces with ten AlEr6Al2Co4 cuboctahedra. There are one shorter (2.65 Å) and one longer (2.71 Å) Al–Al bond lengths.
DOI: 10.17188/1753736
title: Materials Data on Fe2OF3 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: 10.17188/1753737
title: Materials Data on LaCu4P3 by Materials Project

description: LaCu4P3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to nine P3- atoms. There are a spread of La–P bond distances ranging from 3.06–3.36 Å. Cu+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.40–2.45 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent La3+, four equivalent Cu+1.50+, and one P3- atom. The P–P bond length is 2.27 Å. In the second P3- site, P3- is bonded in a distorted body-centered cubic geometry to one La3+ and eight equivalent Cu+1.50+ atoms.
DOI: 10.17188/1753738
title: Materials Data on Hg2MoO4 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: 10.17188/1753739
title: Materials Data on CrP2O7 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: 10.17188/1753740
title: Materials Data on GeBiO3 by Materials Project

description: GeBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ge3+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.97 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Bi–O bond lengths are 2.79 Å. O2- is bonded in a distorted linear geometry to two equivalent Ge3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1753742
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: 10.6084/m9.figshare.13635896
title: Truelove-Hill et al., 2018 - EEG & E-Prime data

description: Contains EEG data (.mbi and .mb2) and E-prime response data (.txt) files.<br>For more detailed information:<br>Truelove-Hill, M., Erickson, B. A., Anderson, J., Kossoyan, M., & Kounios, J. (2018). A growth-curve analysis of the effects of future-thought priming on insight and analytical problem-solving. <i>Frontiers in psychology</i>, <i>9</i>, 1311.<br>
DOI: 10.17188/1753744
title: Materials Data on Hg2Mo2O7 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: 10.6084/m9.figshare.13635896.v1
title: Truelove-Hill et al., 2018 - EEG & E-Prime data

description: Contains EEG data (.mbi and .mb2) and E-prime response data (.txt) files.<br>For more detailed information:<br>Truelove-Hill, M., Erickson, B. A., Anderson, J., Kossoyan, M., & Kounios, J. (2018). A growth-curve analysis of the effects of future-thought priming on insight and analytical problem-solving. <i>Frontiers in psychology</i>, <i>9</i>, 1311.<br>
DOI: 10.17188/1753745
title: Materials Data on CsGa2(Se2O7)2 by Materials Project

description: CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.
DOI: 10.17188/1753746
title: Materials Data on KV6O14 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