cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686854
title: Materials Data on La3CoW(SO2)3 by Materials Project

description: La3WCo(SO2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to four equivalent S2- and six equivalent O2- atoms. There are a spread of La–S bond distances ranging from 2.99–3.24 Å. There are a spread of La–O bond distances ranging from 2.47–2.71 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. Co3+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. All Co–S bond lengths are 2.30 Å. S2- is bonded in a 4-coordinate geometry to four equivalent La3+ and two equivalent Co3+ atoms. O2- is bonded to three equivalent La3+ and one W6+ atom to form a mixture of distorted edge and corner-sharing OLa3W tetrahedra.
DOI: 10.17188/1686855
title: Materials Data on Rb2SbF5 by Materials Project

description: Rb2SbF5 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.79–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to seven F1- atoms. There are a spread of Rb–F bond distances ranging from 2.76–3.23 Å. Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 2.09–2.36 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Rb1+ and one Sb3+ atom to form distorted corner-sharing FRb4Sb square pyramids. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Rb1+ and one Sb3+ atom.
DOI: 10.17188/1686856
title: Materials Data on YAl2BN4 by Materials Project

description: YAl2BN4 is beta beryllia-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded to four N3- atoms to form YN4 tetrahedra that share corners with two equivalent YN4 tetrahedra, corners with four equivalent BN4 tetrahedra, and corners with six AlN4 tetrahedra. There are two shorter (2.20 Å) and two longer (2.22 Å) Y–N bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent YN4 tetrahedra, corners with four equivalent BN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.93 Å. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent BN4 tetrahedra, corners with four equivalent YN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.88–2.04 Å. B3+ is bonded to four N3- atoms to form BN4 tetrahedra that share corners with two equivalent BN4 tetrahedra, corners with four equivalent YN4 tetrahedra, and corners with six AlN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.65–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Y3+, one Al3+, and one B3+ atom to form distorted NY2AlB trigonal pyramids that share corners with ten NYAlB2 tetrahedra and corners with two equivalent NY2AlB trigonal pyramids. In the second N3- site, N3- is bonded to one Y3+, one Al3+, and two equivalent B3+ atoms to form distorted NYAlB2 tetrahedra that share corners with eight NYAlB2 tetrahedra and corners with four equivalent NY2AlB trigonal pyramids. In the third N3- site, N3- is bonded to three Al3+ and one B3+ atom to form NAl3B tetrahedra that share corners with ten NYAlB2 tetrahedra and corners with two equivalent NY2AlB trigonal pyramids. In the fourth N3- site, N3- is bonded to one Y3+ and three Al3+ atoms to form NYAl3 tetrahedra that share corners with eight NYAlB2 tetrahedra and corners with four equivalent NY2AlB trigonal pyramids.
DOI: 10.17188/1686857
title: Materials Data on Cd(NiO2)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: 10.17188/1686858
title: Materials Data on KNiAsO4 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: 10.17188/1686859
title: Materials Data on Li2O 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: 10.17188/1686860
title: Materials Data on Ga3Cu3SiSe8 by Materials Project

description: Cu3Ga3SiSe8 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six GaSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight GaSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with six CuSe4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.45 Å. Si4+ is bonded to four equivalent Se2- atoms to form SiSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Si–Se bond lengths are 2.32 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+, one Ga3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded to two Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra.
DOI: 10.17188/1686861
title: Materials Data on CsRbC2 by Materials Project

description: CsRbC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent C1- atoms. There are a spread of Cs–C bond distances ranging from 3.49–3.68 Å. Rb1+ is bonded in a 2-coordinate geometry to six equivalent C1- atoms. There are a spread of Rb–C bond distances ranging from 3.12–3.23 Å. C1- is bonded in a 7-coordinate geometry to three equivalent Cs1+, three equivalent Rb1+, and one C1- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1686862
title: Materials Data on NaGdCu2F8 by Materials Project

description: NaGdCu2F8 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Na–F bond lengths are 2.45 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Gd–F bond lengths are 2.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.91 Å. F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Gd3+, and one Cu2+ atom.
DOI: 10.17188/1686863
title: Materials Data on SrDy2Fe2O7 by Materials Project

description: SrDy2Fe2O7 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.76 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.71 Å. In the second Dy3+ site, Dy3+ is bonded to twelve O2- atoms to form distorted DyO12 cuboctahedra that share corners with four equivalent DyO12 cuboctahedra, faces with four equivalent DyO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.48–2.96 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent DyO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 1.91–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, four equivalent Dy3+, and one Fe3+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Dy3+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OSr4DyFe octahedra. The corner-sharing octahedral tilt angles are 16°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Dy3+ and two Fe3+ atoms.
DOI: 10.17188/1686864
title: Materials Data on Fe3O5F 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: 10.17188/1686865
title: Materials Data on K3Sc(MoO4)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: 10.17188/1686866
title: Materials Data on Ca4NdB3O10 by Materials Project

description: Ca4NdO(BO3)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent NdO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 67–77°. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share corners with four equivalent CaO6 octahedra and edges with two equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Nd–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Nd3+, and one B3+ atom to form distorted corner-sharing OCa2NdB tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Nd3+ atoms to form corner-sharing OCa2Nd2 tetrahedra. In the third O2- site, O2- is bonded to three Ca2+ and one B3+ atom to form distorted corner-sharing OCa3B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, two equivalent Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom.
DOI: 10.17188/1686867
title: Materials Data on Ba3Ho(BO2)9 by Materials Project

description: Ba3Ho(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.92 Å) Ba–O bond lengths. Ho3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.28 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ho3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1686868
title: Materials Data on Rb2AgSbI6 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: 10.17188/1686869
title: Materials Data on Zn(MoO6)2 by Materials Project

description: Zn(MoO4)2(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight oxygen molecules and two Zn(MoO4)2 sheets oriented in the (0, 1, 0) direction. In each Zn(MoO4)2 sheet, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.34 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. Zn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.88–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mo atom. In the second O site, O is bonded in a linear geometry to one Mo and one Zn atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Zn atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Zn atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Mo atoms. In the seventh O site, O is bonded in a water-like geometry to two Mo atoms. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1686870
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.86–3.10 Å. Ga is bonded in a 2-coordinate geometry to five equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.
DOI: 10.17188/1686871
title: Materials Data on Tm2ReC2 by Materials Project

description: Tm2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to five C atoms to form a mixture of corner and edge-sharing TmC5 square pyramids. There are a spread of Tm–C bond distances ranging from 2.46–2.55 Å. In the second Tm site, Tm is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Tm–C bond distances ranging from 2.50–2.59 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.02 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Tm and two equivalent Re atoms to form a mixture of corner and edge-sharing CTm4Re2 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. In the second C site, C is bonded to five Tm and one Re atom to form a mixture of corner and edge-sharing CTm5Re octahedra. The corner-sharing octahedra tilt angles range from 3–39°.
DOI: 10.17188/1686872
title: Materials Data on LiMnF4 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: 10.17188/1686873
title: Materials Data on Pr2(CoCu)5 by Materials Project

description: Pr2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.26 Å. All Pr–Cu bond lengths are 3.22 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Pr–Co bond lengths. There are eight shorter (3.24 Å) and four longer (3.26 Å) Pr–Cu bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.52 Å) Co–Cu bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr, three Co, and four equivalent Cu atoms. There are two shorter (2.41 Å) and one longer (2.59 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.54 Å. In the third Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CoPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight equivalent CuPr4Co5Cu3 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight equivalent CuPr4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CuPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with ten CuPr4Co5Cu3 cuboctahedra, and faces with ten CuPr4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to four Pr, five Co, and three Cu atoms to form CuPr4Co5Cu3 cuboctahedra that share corners with two equivalent CoPr4Co4Cu4 cuboctahedra, corners with fourteen CuPr4Co4Cu4 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight CuPr4Co4Cu4 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight CuPr4Co4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å.
DOI: 10.17188/1686874
title: Materials Data on U(NO7)2 by Materials Project

description: UNO7NO3(O2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight molecular oxygen molecules, four nitric acid molecules, and four UNO7 clusters. In each UNO7 cluster, U is bonded in a distorted rectangular see-saw-like geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.45 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1686875
title: Materials Data on YbTaTiO6 by Materials Project

description: YbTiTaO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.62 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.35 Å. Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ta–O bond distances ranging from 1.86–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1686876
title: Materials Data on LiV6O7F5 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: 10.17188/1686877
title: Materials Data on SnPbN2 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