cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1711875
title: Materials Data on NaYTiNbO6F by Materials Project

description: NaYTiNbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na1+ is bonded to six O2- and two equivalent F1- atoms to form distorted NaO6F2 hexagonal bipyramids that share edges with two equivalent NaO6F2 hexagonal bipyramids, edges with four equivalent YO6F2 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are two shorter (2.58 Å) and four longer (2.68 Å) Na–O bond lengths. Both Na–F bond lengths are 2.25 Å. Y3+ is bonded to six O2- and two equivalent F1- atoms to form distorted YO6F2 hexagonal bipyramids that share edges with two equivalent YO6F2 hexagonal bipyramids, edges with four equivalent NaO6F2 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are four shorter (2.46 Å) and two longer (2.58 Å) Y–O bond lengths. Both Y–F bond lengths are 2.24 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, edges with two equivalent NaO6F2 hexagonal bipyramids, and edges with four equivalent YO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent YO6F2 hexagonal bipyramids, and edges with four equivalent NaO6F2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Y3+, one Ti4+, and one Nb5+ atom. F1- is bonded to two equivalent Na1+ and two equivalent Y3+ atoms to form corner-sharing FNa2Y2 tetrahedra.
DOI: 10.17188/1711876
title: Materials Data on KErP2O7 by Materials Project

description: KErP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.56 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.27 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 three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–50°. There is three shorter (1.53 Å) and one longer (1.63 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 three equivalent ErO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Er3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Er3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Er3+, and one P5+ atom.
DOI: 10.17188/1711877
title: Materials Data on ZrCrCuS4 by Materials Project

description: CuCrZrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.56 Å) and two longer (2.57 Å) Zr–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are two shorter (2.44 Å) and four longer (2.45 Å) Cr–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ZrS6 octahedra and corners with six equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are two shorter (2.29 Å) and two longer (2.31 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Zr4+, one Cr3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Zr4+, two equivalent Cr3+, and one Cu1+ atom.
DOI: 10.17188/1711878
title: Materials Data on Te2Cl by Materials Project

description: Te2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four Te2Cl ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two shorter (2.87 Å) and one longer (3.03 Å) Te–Te bond lengths. In the second Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Te bond lengths are 2.85 Å. Both Te–Cl bond lengths are 2.86 Å. In the third Te site, Te is bonded in a distorted L-shaped geometry to two equivalent Te and two equivalent Cl atoms. Both Te–Cl bond lengths are 2.80 Å. In the fourth Te site, Te is bonded in a distorted T-shaped geometry to three Te atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Te atoms.
DOI: 10.17188/1711879
title: Materials Data on LaBiPd by Materials Project

description: LaPdBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded to four equivalent Pd and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing LaBi6Pd4 tetrahedra. All La–Pd bond lengths are 3.01 Å. All La–Bi bond lengths are 3.48 Å. Pd is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Bi atoms. All Pd–Bi bond lengths are 3.01 Å. Bi is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Pd atoms.
DOI: 10.17188/1711880
title: Materials Data on InFeCoO4 by Materials Project

description: InFeCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent InO6 octahedra. There are two shorter (2.06 Å) and four longer (2.09 Å) Fe–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.01 Å) and two longer (2.07 Å) Co–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent InO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+, one Co2+, and one In3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+, one Co2+, and two equivalent In3+ atoms.
DOI: 10.17188/1711881
title: Materials Data on CeU2O6 by Materials Project

description: U2CeO6 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U+4.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.36 Å) U–O bond lengths. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ce–O bond lengths are 2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+4.50+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent U+4.50+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.
DOI: 10.17188/1711882
title: Materials Data on Tm2MgS4 by Materials Project

description: MgTm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.35–2.50 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tm–S bond distances ranging from 2.65–3.24 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form distorted edge-sharing TmS6 pentagonal pyramids. There are a spread of Tm–S bond distances ranging from 2.55–2.82 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Tm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Tm3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms.
DOI: 10.17188/1711883
title: Materials Data on AsH4NF6 by Materials Project

description: AsNH4F6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AsNH4F6 ribbon oriented in the (1, 1, 1) direction. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.80 Å. N3- is bonded in a square co-planar geometry to four H1+ atoms. There is two shorter (1.06 Å) and two longer (1.07 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1711884
title: Materials Data on Li4Mn3OF8 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: 10.17188/1711885
title: Materials Data on Ca2Ta2FeO8 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: 10.17188/1711886
title: Materials Data on Na2U(MoO4)3 by Materials Project

description: Na2U(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.59 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.86 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one U4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one U4+, and one Mo6+ atom.
DOI: 10.17188/1711887
title: Materials Data on P4N7 by Materials Project

description: P4N7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N+2.86- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.72 Å. In the second P5+ site, P5+ is bonded to four N+2.86- atoms to form a mixture of edge and corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.72 Å. In the third P5+ site, P5+ is bonded to four N+2.86- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.71 Å. In the fourth P5+ site, P5+ is bonded to four N+2.86- atoms to form a mixture of edge and corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.72 Å. There are seven inequivalent N+2.86- sites. In the first N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the fourth N+2.86- site, N+2.86- is bonded in a distorted trigonal planar geometry to three P5+ atoms. In the fifth N+2.86- site, N+2.86- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth N+2.86- site, N+2.86- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh N+2.86- site, N+2.86- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1711888
title: Materials Data on Zn6Ru by Materials Project

description: RuZn6 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted q6 geometry to twelve Zn atoms. There are six shorter (2.66 Å) and six longer (2.70 Å) Ru–Zn bond lengths. In the second Ru site, Ru is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Ru–Zn bond distances ranging from 2.53–2.83 Å. In the third Ru site, Ru is bonded to twelve Zn atoms to form a mixture of edge and corner-sharing RuZn12 cuboctahedra. There are a spread of Ru–Zn bond distances ranging from 2.54–2.90 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.10 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two Ru and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.95 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ru and six Zn atoms. There are two shorter (2.61 Å) and two longer (2.70 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to two Ru and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–3.05 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.97 Å. In the sixth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four Zn atoms. In the seventh Zn site, Zn is bonded in a 2-coordinate geometry to two Ru and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.92 Å. In the eighth Zn site, Zn is bonded in a 1-coordinate geometry to two Ru and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.81–2.94 Å. In the ninth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and nine Zn atoms. Both Zn–Zn bond lengths are 2.93 Å. In the tenth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and four Zn atoms. In the eleventh Zn site, Zn is bonded in a distorted linear geometry to two Ru and five Zn atoms.
DOI: 10.17188/1711889
title: Materials Data on Li5Mn5Cr2O12 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: 10.17188/1711890
title: Materials Data on SbH5(O2F3)2 by Materials Project

description: H2(H3O2)2(H2O2)6(SbF4)4(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, two hydrogen peroxide molecules, two water molecules, one H3O2 cluster, and two SbF4 clusters. In the H3O2 cluster, there are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.61 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.63 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two H atoms. In each SbF4 cluster, Sb is bonded in a 2-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.77–2.30 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1711891
title: Materials Data on Ba4Pr4Co8O23 by Materials Project

description: Ba4Pr4Co8O23 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with six CoO6 octahedra, and faces with two equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.76–3.04 Å. Pr3+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.58–2.79 Å. There are three inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four equivalent CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is four shorter (1.84 Å) and one longer (2.03 Å) Co–O bond length. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Co–O bond distances ranging from 1.92–2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent Co+3.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co+3.25+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to four equivalent Pr3+ and two equivalent Co+3.25+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.25+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, and two Co+3.25+ atoms.
DOI: 10.17188/1711892
title: Materials Data on Ni5Te4(ClO6)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: 10.17188/1711893
title: Materials Data on Zn2ReN3 by Materials Project

description: ReZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Re5+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent ReN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.88–2.01 Å. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent ReN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Re5+ and three equivalent Zn2+ atoms to form corner-sharing NZn3Re tetrahedra. In the second N3- site, N3- is bonded to two equivalent Re5+ and two equivalent Zn2+ atoms to form corner-sharing NZn2Re2 tetrahedra.
DOI: 10.17188/1711895
title: Materials Data on Na6FeO4 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