cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653069
title: Materials Data on ZnGaPSe by Materials Project

description: ZnGaPSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to one P3- and three equivalent Se2- atoms to form ZnPSe3 tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. The Zn–P bond length is 2.36 Å. All Zn–Se bond lengths are 2.48 Å. Ga3+ is bonded to three equivalent P3- and one Se2- atom to form GaP3Se tetrahedra that share corners with six equivalent ZnPSe3 tetrahedra and corners with six equivalent GaP3Se tetrahedra. All Ga–P bond lengths are 2.39 Å. The Ga–Se bond length is 2.51 Å. P3- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form PZnGa3 tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra. Se2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form SeZn3Ga tetrahedra that share corners with six equivalent PZnGa3 tetrahedra and corners with six equivalent SeZn3Ga tetrahedra.
DOI: 10.17188/1653071
title: Materials Data on CoP3H33C11I by Materials Project

description: CoC2H6I(P(CH3)3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve trimethylphosphine molecules and four CoC2H6I clusters. In each CoC2H6I cluster, Co1+ is bonded in a distorted T-shaped geometry to two C4- and one I1- atom. There are one shorter (2.01 Å) and one longer (2.03 Å) Co–C bond lengths. The Co–I bond length is 2.74 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Co1+ and three H+0.88+ atoms to form distorted corner-sharing CCoH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one Co1+ atom.
DOI: 10.17188/1653072
title: Materials Data on CaF by Materials Project

description: CaF is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded to four equivalent F atoms to form corner-sharing CaF4 tetrahedra. All Ca–F bond lengths are 2.42 Å. F is bonded to four equivalent Ca atoms to form corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1653073
title: Materials Data on Zr2PbC by Materials Project

description: Zr2PbC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to three equivalent Pb and three equivalent C atoms. All Zr–Pb bond lengths are 3.20 Å. All Zr–C bond lengths are 2.32 Å. Pb is bonded in a 12-coordinate geometry to six equivalent Zr atoms. C is bonded to six equivalent Zr atoms to form edge-sharing CZr6 octahedra.
DOI: 10.17188/1653074
title: Materials Data on Na2Al2B2O7 by Materials Project

description: Na2Al2B2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.64–2.97 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–68°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Na1+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1653075
title: Materials Data on V2ZnO5 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: 10.17188/1653076
title: Materials Data on Al2FeRh by Materials Project

description: FeRhAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Al atoms. All Fe–Al bond lengths are 2.55 Å. Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.55 Å. Al is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Rh atoms.
DOI: 10.17188/1653077
title: Materials Data on Tm2FeSi4 by Materials Project

description: Tm2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–2.97 Å. In the second Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Tm–Si bond distances ranging from 2.96–3.18 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are two shorter (2.20 Å) and three longer (2.24 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Tm3+, one Fe2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to six Tm3+ and two equivalent Si2- atoms. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to four Tm3+ and two equivalent Fe2+ atoms. In the fourth Si2- site, Si2- is bonded in a 4-coordinate geometry to four Tm3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1653078
title: Materials Data on Sm4MgV4O12 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: 10.17188/1653080
title: Materials Data on PoO2 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: 10.17188/1653081
title: Materials Data on Li2MnSi3O8 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: 10.17188/1653082
title: Materials Data on Cs3EuCl6 by Materials Project

description: Cs3EuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CsCl6 octahedra, and faces with four equivalent EuCl6 octahedra. All Cs–Cl bond lengths are 4.25 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.28 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent CsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.71 Å. Cl1- is bonded in a linear geometry to five Cs1+ and one Eu3+ atom.
DOI: 10.17188/1653083
title: Materials Data on CaFeAsF by Materials Project

description: CaFeAsF is Parent of FeAs superconductors structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to four equivalent As3- and four equivalent F1- atoms. All Ca–As bond lengths are 3.21 Å. There are two shorter (2.36 Å) and two longer (2.37 Å) Ca–F bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.62 Å) Fe–As bond lengths. As3- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms. F1- is bonded to four equivalent Ca2+ atoms to form a mixture of edge and corner-sharing FCa4 tetrahedra.
DOI: 10.17188/1653084
title: Materials Data on OsPb3 by Materials Project

description: OsPb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Os is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Os–Pb bond lengths are 3.17 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted body-centered cubic geometry to four equivalent Os and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.17 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.
DOI: 10.17188/1653085
title: Materials Data on K5LuHf(MoO4)6 by Materials Project

description: K5LuHf(MoO4)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.18 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.25 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent MoO4 tetrahedra. All Hf–O bond lengths are 2.09 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LuO6 octahedra and a cornercorner with one HfO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Mo–O bond distances ranging from 1.75–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Lu3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1653086
title: Materials Data on V4Zn3(PO4)6 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: 10.17188/1653087
title: Materials Data on Gd2NbInO7 by Materials Project

description: Gd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.58 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2In2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OGd2In2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Nb5+, and one In3+ atom.
DOI: 10.17188/1653088
title: Materials Data on LaMnO3 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: 10.17188/1653089
title: Materials Data on NdInPd by Materials Project

description: NdPdIn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.00 Å. There are a spread of Nd–In bond distances ranging from 3.29–3.40 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.93–2.99 Å. There are a spread of Nd–In bond distances ranging from 3.34–3.42 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pd and six In atoms. There are a spread of Nd–Pd bond distances ranging from 2.94–3.01 Å. There are a spread of Nd–In bond distances ranging from 3.31–3.40 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Nd and three In atoms. There are one shorter (3.07 Å) and two longer (3.11 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.07–3.22 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three Nd and six In atoms. There are a spread of Pd–In bond distances ranging from 3.12–3.25 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the second In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Nd and five Pd atoms.
DOI: 10.17188/1653091
title: Materials Data on SiC2(NF)6 by Materials Project

description: (CN3)2SiF6 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four guanidine molecules and two SiF6 clusters. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom.
DOI: 10.17188/1653093
title: Materials Data on Ho2ZnTe2(SO7)2 by Materials Project

description: Ho2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.57 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 is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. 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 47°. 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 Ho3+ 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 Ho3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ho3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+, one Zn2+, and one Te4+ atom.
DOI: 10.17188/1653094
title: Materials Data on Sn4Te5Pb by Materials Project

description: PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four equivalent PbTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight equivalent SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.28 Å) Pb–Te bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six SnTe6 octahedra, edges with four equivalent PbTe6 octahedra, and edges with eight SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one PbTe6 octahedra, corners with five SnTe6 octahedra, and edges with twelve SnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–Te bond distances ranging from 3.20–3.27 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Pb2+ and five Sn2+ atoms to form a mixture of corner and edge-sharing TeSn5Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four equivalent Pb2+ and two equivalent Sn2+ atoms to form TeSn2Pb4 octahedra that share corners with six TeSn2Pb4 octahedra and edges with twelve TeSn5Pb octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Te2- site, Te2- is bonded to six Sn2+ atoms to form a mixture of corner and edge-sharing TeSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. The Te–Sn bond length is 3.26 Å.
DOI: 10.17188/1653095
title: Materials Data on AlPb3OF9 by Materials Project

description: AlPb3OF9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.77–1.91 Å. There are three inequivalent Pb+2.67+ sites. In the first Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.87 Å) and one longer (2.95 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.35–2.89 Å. In the second Pb+2.67+ site, Pb+2.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.49–2.87 Å. In the third Pb+2.67+ site, Pb+2.67+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.50–2.68 Å. O2- is bonded in a distorted single-bond geometry to two equivalent Pb+2.67+ and one O2- atom. The O–O bond length is 1.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and one Pb+2.67+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Al3+ and two Pb+2.67+ atoms. In the fourth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded to four Pb+2.67+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Pb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two Pb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Al3+ and one Pb+2.67+ atom.
DOI: 10.17188/1653096
title: Materials Data on Y5(GeN3)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