cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278975
title: Materials Data on Ba3CeRu2O9 by Materials Project

description: Ba3CeRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc 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 RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent CeO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.20 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, faces with two equivalent CeO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–O bond lengths are 2.23 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.04 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ce3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.
DOI: 10.17188/1278976
title: Materials Data on C by Materials Project

description: C crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. there are nine inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.47 Å. In the second C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.53 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.48 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the ninth C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There is one shorter (1.61 Å) and one longer (1.62 Å) C–C bond length.
DOI: 10.17188/1278977
title: Materials Data on Li2Ti3(BiO3)4 by Materials Project

description: Li2Ti3(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.26 Å. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.32 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti+3.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, two equivalent Ti+3.33+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ti+3.33+ and two equivalent Bi3+ atoms to form distorted edge-sharing OTi2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti+3.33+, and one Bi3+ atom.
DOI: 10.17188/1278978
title: Materials Data on U3(Si3Pd10)2 by Materials Project

description: U3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All U–Pd bond lengths are 2.86 Å. In the second U site, U is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All U–Pd bond lengths are 3.03 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one U and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. In the second Pd site, Pd is bonded to one U and three equivalent Si atoms to form a mixture of edge and corner-sharing PdUSi3 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1278979
title: Materials Data on RhC2IO2 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: 10.17188/1278980
title: Materials Data on Ba3FeS5 by Materials Project

description: Ba3FeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.72 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S+1.80- atoms. There are a spread of Ba–S bond distances ranging from 3.10–3.58 Å. Fe3+ is bonded in a tetrahedral geometry to four S+1.80- atoms. There are a spread of Fe–S bond distances ranging from 2.17–2.20 Å. There are four inequivalent S+1.80- sites. In the first S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S+1.80- site, S+1.80- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the fourth S+1.80- site, S+1.80- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.
DOI: 10.17188/1278981
title: Materials Data on PbSeO3 by Materials Project

description: PbSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.11 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.18 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom.
DOI: 10.17188/1278982
title: Materials Data on FeSiO3 (SG:61) 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: 10.17188/1278983
title: Materials Data on AuCl5O18 by Materials Project

description: Au(O7Cl2)2O2ClO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hypochlorous acid;hydrate molecules, eight water molecules, and four Au(O7Cl2)2 clusters. In each Au(O7Cl2)2 cluster, Au is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.03 Å) and two longer (2.07 Å) Au–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Au and one Cl atom. The O–Cl bond length is 1.63 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Au and one Cl atom. The O–Cl bond length is 1.62 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1278984
title: Materials Data on Tb4Ga6FeGe6 by Materials Project

description: Tb4FeGa6Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent Ga and six equivalent Ge atoms to form TbGa6Ge6 cuboctahedra that share corners with twelve equivalent TbGa6Ge6 cuboctahedra, corners with twelve equivalent GaTb4Ge4 cuboctahedra, edges with six equivalent GaTb4Ge4 cuboctahedra, faces with six equivalent TbGa6Ge6 cuboctahedra, and faces with two equivalent FeGe6 octahedra. All Tb–Ga bond lengths are 3.04 Å. All Tb–Ge bond lengths are 3.06 Å. Fe is bonded to six equivalent Ge atoms to form FeGe6 octahedra that share corners with twenty-four equivalent GaTb4Ge4 cuboctahedra and faces with eight equivalent TbGa6Ge6 cuboctahedra. All Fe–Ge bond lengths are 2.48 Å. Ga is bonded to four equivalent Tb and four equivalent Ge atoms to form distorted GaTb4Ge4 cuboctahedra that share corners with eight equivalent TbGa6Ge6 cuboctahedra, corners with twelve equivalent GaTb4Ge4 cuboctahedra, corners with four equivalent FeGe6 octahedra, edges with two equivalent GaTb4Ge4 cuboctahedra, edges with four equivalent TbGa6Ge6 cuboctahedra, and faces with four equivalent GaTb4Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. All Ga–Ge bond lengths are 2.82 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, one Fe, and four equivalent Ga atoms.
DOI: 10.17188/1278985
title: Materials Data on Sb6Pb6S17 by Materials Project

description: Pb6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.31 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.40 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.16 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.24 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb+3.67+ atoms. In the sixth S2- site, S2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four Pb2+ and two equivalent S2- atoms. In the eighth S2- site, S2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom.
DOI: 10.17188/1278986
title: Materials Data on CsZnAgC4(SN)4 by Materials Project

description: CsAgZnC4(NS)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two N3- and five S2- atoms. There are one shorter (3.46 Å) and one longer (3.78 Å) Cs–N bond lengths. There are a spread of Cs–S bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five S2- atoms to form corner-sharing AgS5 trigonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–3.16 Å. Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Zn–N bond distances ranging from 1.96–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. In the fourth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Cs1+, one Zn2+, and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+, one Zn2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Ag1+, and one C4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ag1+, and one C4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one C4+ atom.
DOI: 10.17188/1278987
title: Materials Data on Sr2GaSbO6 by Materials Project

description: Sr2GaSbO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent GaO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.07 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ga–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All Sb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one Ga3+, and one Sb5+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ga3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OSr4GaSb octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1278988
title: Materials Data on Ca2MnGaO5 by Materials Project

description: Ca2MnGaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1278989
title: Materials Data on KV(IO4)2 (SG:14) 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: 10.17188/1278990
title: Materials Data on K3TiO4F3 by Materials Project

description: K3TiO4F3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four O and three F atoms to form distorted KO4F3 pentagonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one TiO4F3 pentagonal bipyramid. There are two shorter (2.73 Å) and two longer (2.82 Å) K–O bond lengths. There are two shorter (2.58 Å) and one longer (2.66 Å) K–F bond lengths. In the second K site, K is bonded in a 10-coordinate geometry to six O and four F atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. There are two shorter (2.79 Å) and two longer (2.96 Å) K–F bond lengths. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent KO4F3 pentagonal bipyramids, corners with two equivalent OK3TiO trigonal bipyramids, and an edgeedge with one KO4F3 pentagonal bipyramid. There is two shorter (1.93 Å) and two longer (1.99 Å) Ti–O bond length. There is two shorter (1.97 Å) and one longer (2.01 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one Ti, and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded to three K, one Ti, and one O atom to form distorted OK3TiO trigonal bipyramids that share corners with four equivalent FK5Ti octahedra, a cornercorner with one KO4F3 pentagonal bipyramid, a cornercorner with one TiO4F3 pentagonal bipyramid, corners with two equivalent OK3TiO trigonal bipyramids, an edgeedge with one FK5Ti octahedra, and an edgeedge with one OK3TiO trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–45°. There are two inequivalent F sites. In the first F site, F is bonded to five K and one Ti atom to form distorted FK5Ti octahedra that share corners with eight equivalent OK3TiO trigonal bipyramids, edges with two equivalent FK5Ti octahedra, and edges with two equivalent OK3TiO trigonal bipyramids. In the second F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Ti atom.
DOI: 10.17188/1278991
title: Materials Data on Ca2FeClO3 by Materials Project

description: Ca2FeO3Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ca–O bond lengths are 2.44 Å. There are four shorter (2.98 Å) and one longer (3.22 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. Fe3+ is bonded to five O2- and one Cl1- atom to form distorted corner-sharing FeClO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.98 Å) Fe–O bond length. The Fe–Cl bond length is 2.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 14°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one Fe3+ atom.