cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739168
title: Materials Data on La3FeO6 by Materials Project

description: La3FeO6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 hexagonal pyramid, corners with four equivalent LaO7 pentagonal bipyramids, corners with three equivalent FeO4 tetrahedra, edges with three equivalent LaO7 hexagonal pyramids, edges with two equivalent LaO7 pentagonal bipyramids, an edgeedge with one FeO4 tetrahedra, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.35–2.75 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, a cornercorner with one FeO4 tetrahedra, edges with two equivalent LaO7 hexagonal pyramids, edges with six equivalent LaO7 pentagonal bipyramids, and an edgeedge with one FeO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.43–2.62 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with six equivalent LaO7 pentagonal bipyramids, an edgeedge with one LaO7 hexagonal pyramid, and edges with two equivalent LaO7 pentagonal bipyramids. There is two shorter (1.91 Å) and two longer (1.92 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Fe3+ atom to form distorted corner-sharing OLa3Fe tetrahedra.
DOI: 10.17188/1739169
title: Materials Data on K3Zn2Cl7 by Materials Project

description: K3Zn2Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.58 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six Cl1- atoms to form ZnCl6 octahedra that share corners with two equivalent ZnCl4 tetrahedra and an edgeedge with one ZnCl6 octahedra. There are a spread of Zn–Cl bond distances ranging from 2.35–3.07 Å. In the second Zn2+ site, Zn2+ is bonded to four Cl1- atoms to form corner-sharing ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Zn–Cl bond distances ranging from 2.29–2.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and two Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+ and two equivalent Zn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a tetrahedral geometry to three K1+ and one Zn2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Zn2+ atom.
DOI: 10.17188/1739170
title: Materials Data on Cs(Nb2Cl5)3 by Materials Project

description: Cs(Nb2Cl5)3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.39–3.56 Å. There are five inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form distorted corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.84 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.74 Å. In the third Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.47–2.73 Å. In the fourth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.49 Å) and one longer (2.74 Å) Nb–Cl bond lengths. In the fifth Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are four shorter (2.47 Å) and one longer (2.76 Å) Nb–Cl bond lengths. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Cs1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent Cs1+ and two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ and two Nb+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Nb+2.33+ atoms.
DOI: 10.17188/1739171
title: Materials Data on K(CrS2)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: 10.17188/1739172
title: Materials Data on SmPu by Materials Project

description: PuSm crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with eighteen equivalent PuSm6Pu6 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve equivalent SmSm6Pu6 cuboctahedra, faces with eight equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm6Pu6 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.57–3.63 Å. There are four shorter (3.61 Å) and two longer (3.63 Å) Pu–Sm bond lengths. Sm is bonded to six equivalent Pu and six equivalent Sm atoms to form SmSm6Pu6 cuboctahedra that share corners with eighteen equivalent SmSm6Pu6 cuboctahedra, edges with six equivalent SmSm6Pu6 cuboctahedra, edges with twelve equivalent PuSm6Pu6 cuboctahedra, faces with eight equivalent SmSm6Pu6 cuboctahedra, and faces with twelve equivalent PuSm6Pu6 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.57–3.63 Å.
DOI: 10.17188/1739173
title: Materials Data on MnPd2Au by Materials Project

description: MnPd2Au crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnPd2Au ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Pd atoms. Both Mn–Pd bond lengths are 2.31 Å. Pd is bonded in a linear geometry to one Mn and one Au atom. The Pd–Au bond length is 2.60 Å. Au is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1739174
title: Materials Data on NdCoO3 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: 10.17188/1739175
title: Materials Data on Tb3Np by Materials Project

description: NpTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Tb atoms to form NpTb12 cuboctahedra that share corners with six equivalent NpTb12 cuboctahedra, corners with twelve equivalent TbTb8Np4 cuboctahedra, edges with eighteen equivalent TbTb8Np4 cuboctahedra, faces with eight equivalent NpTb12 cuboctahedra, and faces with twelve equivalent TbTb8Np4 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.51 Å) Np–Tb bond lengths. Tb is bonded to four equivalent Np and eight equivalent Tb atoms to form distorted TbTb8Np4 cuboctahedra that share corners with four equivalent NpTb12 cuboctahedra, corners with fourteen equivalent TbTb8Np4 cuboctahedra, edges with six equivalent NpTb12 cuboctahedra, edges with twelve equivalent TbTb8Np4 cuboctahedra, faces with four equivalent NpTb12 cuboctahedra, and faces with sixteen equivalent TbTb8Np4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.45–3.56 Å.
DOI: 10.17188/1739176
title: Materials Data on CaEu4O5 by Materials Project

description: CaEu4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent EuO6 octahedra, and edges with twelve equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.46 Å) and two longer (2.52 Å) Ca–O bond lengths. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with five equivalent EuO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with nine equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Eu–O bond distances ranging from 2.51–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five equivalent Eu2+ atoms to form a mixture of edge and corner-sharing OCaEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Eu2+ atoms to form OCa2Eu4 octahedra that share corners with six OCa2Eu4 octahedra and edges with twelve equivalent OCaEu5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1739177
title: Materials Data on MnTlRh2 by Materials Project

description: MnRh2Tl is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.67 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Tl atoms. All Rh–Tl bond lengths are 2.85 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1739178
title: Materials Data on MnOF 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: 10.17188/1739179
title: Materials Data on Li4TiCo5O12 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: 10.17188/1739181
title: Materials Data on MnCr3Te2(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: 10.17188/1739182
title: Materials Data on Li3CoO6 by Materials Project

description: LiLi2CoO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two lithium molecules; four water molecules; and one Li2CoO4 sheet oriented in the (0, 0, 1) direction. In the Li2CoO4 sheet, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.82 Å. Co is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.90 Å. O is bonded in a 2-coordinate geometry to one Li, one Co, and one O atom. The O–O bond length is 1.51 Å.
DOI: 10.17188/1739183
title: Materials Data on Na2MgVF7 by Materials Project

description: Na2MgVF7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and edges with four equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–F bond distances ranging from 2.26–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.46 Å) and four longer (2.79 Å) Na–F bond lengths. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Mg–F bond distances ranging from 1.95–2.01 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent MgF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms. In the fifth F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1739184
title: Materials Data on Na2LiGaF6 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: 10.17188/1739186
title: Materials Data on BaErMn2O5 by Materials Project

description: BaErMn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are eight shorter (2.75 Å) and four longer (2.81 Å) Er–O bond lengths. Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Er2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Mn+2.50+ atoms.
DOI: 10.17188/1739187
title: Materials Data on Li3Mn2CoO6 by Materials Project

description: Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.11–2.51 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.31 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+2.50+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1739188
title: Materials Data on BrNO by Materials Project

description: ONBr crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ONBr clusters. N3- is bonded in a single-bond geometry to one O2- and two equivalent Br5+ atoms. The N–O bond length is 1.14 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) N–Br bond lengths. O2- is bonded in a single-bond geometry to one N3- atom. Br5+ is bonded in a distorted L-shaped geometry to two equivalent N3- atoms.
DOI: 10.17188/1739189
title: Materials Data on Cu3P8(Se2I)3 by Materials Project

description: (CuI)3(P4Se3)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four iodocopper molecules; eight tetraphosphorous triselenide molecules; and two CuI ribbons oriented in the (1, 0, 0) direction. In each CuI ribbon, Cu+1.67+ is bonded in a distorted water-like geometry to two equivalent I1- atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Cu–I bond lengths. I1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1739190
title: Materials Data on SrCo2(AsO4)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: 10.17188/1739192
title: Materials Data on Li3(CoO2)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1739193
title: Materials Data on FeNiAg2F7 by Materials Project

description: FeNiAg2F7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent NiF6 octahedra, and edges with four equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent AgF8 hexagonal bipyramids, corners with four equivalent FeF6 octahedra, and edges with two equivalent AgF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to eight F1- atoms to form distorted AgF8 hexagonal bipyramids that share corners with two equivalent AgF8 hexagonal bipyramids, corners with two equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ag–F bond distances ranging from 2.31–2.93 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.50 Å) and four longer (2.89 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted corner and edge-sharing FNiAg3 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+, one Ni2+, and two Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+, one Ni2+, and two Ag1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ and two equivalent Ag1+ atoms. In the fifth F1- site, F1- is bonded to one Ni2+ and three Ag1+ atoms to form a mixture of distorted corner and edge-sharing FNiAg3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ and two equivalent Ag1+ atoms.