cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270169
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ba–O bond distances ranging from 2.83–3.08 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Ti4+ atoms.
DOI: 10.17188/1270170
title: Materials Data on LaH4S2NO8 by Materials Project

description: La(SO4)2NH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonium molecules and one La(SO4)2 framework. In the La(SO4)2 framework, La3+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.97 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent La3+ and one S2+ atom.
DOI: 10.17188/1270171
title: Materials Data on KNd2NbO6 by Materials Project

description: KNd2NbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.97 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.61 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with three equivalent NbO5 trigonal bipyramids, an edgeedge with one NdO7 hexagonal pyramid, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.55 Å. Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. There are a spread of Nb–O bond distances ranging from 1.86–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Nb5+ atom to form distorted ONd3Nb tetrahedra that share corners with six ONd4 tetrahedra and edges with four ONd3Nb tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, two Nd3+, and one Nb5+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, one Nd3+, and one Nb5+ atom.
DOI: 10.17188/1270172
title: Materials Data on KNaSi2O5 by Materials Project

description: NaKSi2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.11 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Na1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms.
DOI: 10.17188/1270173
title: Materials Data on MnBiS2Cl by Materials Project

description: MnBiS2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to four S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing MnS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.54 Å) and two longer (2.66 Å) Mn–S bond lengths. Both Mn–Cl bond lengths are 2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to five S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–3.03 Å. Both Bi–Cl bond lengths are 3.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Bi3+ atoms. Cl1- is bonded in a distorted water-like geometry to two equivalent Mn2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270174
title: Materials Data on Sm2Tc2O7 by Materials Project

description: Sm2Tc2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.53 Å) Sm–O bond lengths. Tc4+ is bonded to six equivalent O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Tc–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Tc4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Tc2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1270175
title: Materials Data on MgVO3 (SG:65) 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: 10.17188/1270176
title: Materials Data on Rb2MnF6 by Materials Project

description: Rb2MnF6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with four equivalent MnF6 octahedra. There are a spread of Rb–F bond distances ranging from 3.00–3.10 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with six equivalent RbF12 cuboctahedra, corners with three equivalent MnF6 octahedra, faces with eight RbF12 cuboctahedra, and faces with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Rb–F bond distances ranging from 3.07–3.25 Å. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra and faces with seven RbF12 cuboctahedra. All Mn–F bond lengths are 1.85 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four Rb1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Rb1+ and one Mn4+ atom.
DOI: 10.17188/1270177
title: Materials Data on TlF by Materials Project

description: TlF is gamma CuTi structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one TlF sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.92 Å. In the second Tl1+ site, Tl1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing TlF5 square pyramids. There are a spread of Tl–F bond distances ranging from 2.49–2.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids. In the second F1- site, F1- is bonded to five Tl1+ atoms to form a mixture of distorted corner and edge-sharing FTl5 trigonal bipyramids.
DOI: 10.17188/1270178
title: Materials Data on Ti4S8Cl6O by Materials Project

description: Ti4S8OCl6 is gamma plutonium structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Ti4S8OCl6 clusters. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.02 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are two shorter (2.42 Å) and two longer (2.54 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. There are one shorter (2.22 Å) and one longer (2.55 Å) Ti–Cl bond lengths. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. In the second S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. The S–S bond length is 2.05 Å. In the third S1- site, S1- is bonded in a 2-coordinate geometry to two Ti4+ and one S1- atom. In the fourth S1- site, S1- is bonded in a 2-coordinate geometry to two equivalent Ti4+ atoms. O2- is bonded in a distorted tetrahedral geometry to four Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1270179
title: Materials Data on AlBPbO4 by Materials Project

description: PbAlBO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Al3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1270180
title: Materials Data on Te2AsCNF6 by Materials Project

description: CNAsTe2F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen cyanide molecules and one AsTe2F6 sheet oriented in the (-1, 0, 2) direction. In the AsTe2F6 sheet, As3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two equivalent Te4+ and one F1- atom. There are one shorter (2.70 Å) and one longer (2.71 Å) Te–Te bond lengths. The Te–F bond length is 3.12 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two equivalent Te4+ and two F1- atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Te–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3- and two Te4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3- and one Te4+ atom.
DOI: 10.17188/1270181
title: Materials Data on CuS by Materials Project

description: CuS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. There are three shorter (2.47 Å) and three longer (2.49 Å) Cu–S bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge and corner-sharing CuS6 pentagonal pyramids. All Cu–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second S2- site, S2- is bonded to six Cu2+ atoms to form a mixture of edge, face, and corner-sharing SCu6 octahedra. The corner-sharing octahedral tilt angles are 46°.
DOI: 10.17188/1270182
title: Materials Data on Cs4Ni3F10 (SG:64) 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: 10.17188/1270183
title: Materials Data on Pr4S3NCl3 by Materials Project

description: Pr4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.39 Å. All Pr–S bond lengths are 2.83 Å. All Pr–Cl bond lengths are 3.34 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Pr–N bond length is 2.31 Å. There are two shorter (2.91 Å) and two longer (3.25 Å) Pr–S bond lengths. There are one shorter (2.95 Å) and two longer (3.00 Å) Pr–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Pr3+ atoms. S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.
DOI: 10.17188/1270184
title: Materials Data on BF3 by Materials Project

description: BF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight boron trifluoride molecules.
DOI: 10.17188/1270185
title: Materials Data on Ag2PO3F by Materials Project

description: Ag2PO3F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Ag–O bond distances ranging from 2.37–2.53 Å. The Ag–F bond length is 2.96 Å. In the second Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 pentagonal pyramids that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO4F2 octahedra. There are a spread of Ag–O bond distances ranging from 2.50–2.76 Å. In the third Ag1+ site, Ag1+ is bonded to four O2- and two equivalent F1- atoms to form distorted AgO4F2 octahedra that share corners with six equivalent PO3F tetrahedra and edges with two equivalent AgO6 pentagonal pyramids. There are two shorter (2.34 Å) and two longer (2.65 Å) Ag–O bond lengths. Both Ag–F bond lengths are 2.87 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent AgO4F2 octahedra and corners with three equivalent AgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–60°. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. The P–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. F1- is bonded in a single-bond geometry to two Ag1+ and one P5+ atom.
DOI: 10.17188/1270186
title: Materials Data on GdAg(PO3)4 by Materials Project

description: AgGd(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.52 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.49–2.83 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+, one Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+, one Ag1+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one Ag1+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom.
DOI: 10.17188/1270188
title: Materials Data on Ag3PO4 by Materials Project

description: Ag3PO4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional and consists of two phosphine molecules and one Ag3O4 framework. In the Ag3O4 framework, Ag1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.13 Å. O2- is bonded in a trigonal planar geometry to three equivalent Ag1+ atoms.
DOI: 10.17188/1270189
title: Materials Data on KFeF4 by Materials Project

description: KFeF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.85 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There is two shorter (1.90 Å) and four longer (2.00 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent K1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FK3Fe tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Fe3+ atoms.