cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313006
title: Materials Data on K3AlO3 by Materials Project

description: K3AlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent KO4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) K–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent KO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1313022
title: Materials Data on LiCuO2 by Materials Project

description: LiCuO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form edge-sharing LiO6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Li–O bond lengths. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.85 Å. O2- is bonded to three equivalent Li1+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Cu2 square pyramids.
DOI: 10.17188/1313023
title: Materials Data on Li4NpO5 by Materials Project

description: Li4NpO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NpO6 octahedra, corners with five equivalent LiO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with twelve equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.01 Å) and two longer (2.22 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Np6+ atoms to form OLi4Np2 octahedra that share corners with six OLi4Np2 octahedra and edges with twelve equivalent OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to five equivalent Li1+ and one Np6+ atom to form a mixture of edge and corner-sharing OLi5Np octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1313024
title: Materials Data on DyPt2 by Materials Project

description: DyPt2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Pt atoms. All Dy–Pt bond lengths are 3.19 Å. Pt is bonded to six equivalent Dy and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtDy6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å.
DOI: 10.17188/1313025
title: Materials Data on La4Au2O9 by Materials Project

description: La4Au2O9 crystallizes in the orthorhombic Pbcn 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 a mixture of distorted edge and corner-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.42–2.58 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au trigonal pyramids. In the second O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OLa3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to three La3+ and one Au3+ atom to form distorted OLa3Au tetrahedra that share corners with four OLa4 tetrahedra, corners with nine OLa3Au trigonal pyramids, edges with three OLa3Au tetrahedra, and an edgeedge with one OLa3Au trigonal pyramid.
DOI: 10.17188/1313026
title: Materials Data on MgCN2 by Materials Project

description: MgCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent N3- atoms to form edge-sharing MgN6 octahedra. All Mg–N bond lengths are 2.22 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded to three equivalent Mg2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NMg3C trigonal pyramids.
DOI: 10.17188/1313027
title: Materials Data on SrCN2 by Materials Project

description: SrCN2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sr–N bond distances ranging from 2.63–2.70 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra. In the second N3- site, N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted corner and edge-sharing NSr3C tetrahedra.
DOI: 10.17188/1313028
title: Materials Data on CaC2 by Materials Project

description: CaC2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine C1- atoms. There are a spread of Ca–C bond distances ranging from 2.57–2.95 Å. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a 5-coordinate geometry to four equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å. In the second C1- site, C1- is bonded in a 4-coordinate geometry to five equivalent Ca2+ and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1313029
title: Materials Data on Li4TiO4 by Materials Project

description: Li4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. All Ti–O bond lengths are 1.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing OLi4Ti trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.
DOI: 10.17188/1313030
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1313031
title: Materials Data on Y2Al3Si2 by Materials Project

description: Y2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Y–Al bond distances ranging from 3.03–3.25 Å. There are a spread of Y–Si bond distances ranging from 2.89–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.
DOI: 10.17188/1313032
title: Materials Data on CdSe2O5 by Materials Project

description: CdSeO3.SeO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.36 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se4+ atom.
DOI: 10.17188/1313033
title: Materials Data on Ba3Zr2S7 by Materials Project

description: Ba3Zr2S7 crystallizes in the tetragonal I4/mmm 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 S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with four equivalent BaS12 cuboctahedra, faces with four equivalent BaS12 cuboctahedra, and faces with eight equivalent ZrS6 octahedra. There are eight shorter (3.54 Å) and four longer (3.56 Å) Ba–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five equivalent ZrS6 octahedra and faces with four equivalent BaS12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.52–2.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Zr4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1313034
title: Materials Data on CdSeO3 by Materials Project

description: CdSeO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cd2+ and one Se4+ atom.
DOI: 10.17188/1313035
title: Materials Data on HoTe by Materials Project

description: HoTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded to six equivalent Te atoms to form a mixture of corner and edge-sharing HoTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Te bond lengths are 3.07 Å. Te is bonded to six equivalent Ho atoms to form a mixture of corner and edge-sharing TeHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313036
title: Materials Data on Na3SbTe3 by Materials Project

description: Na3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are three shorter (3.29 Å) and three longer (3.50 Å) Na–Te bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are three shorter (3.24 Å) and three longer (3.45 Å) Na–Te bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.25 Å) and three longer (3.40 Å) Na–Te bond lengths. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.84 Å. Te2- is bonded to six Na1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing TeNa6Sb pentagonal bipyramids.
DOI: 10.17188/1313037
title: Materials Data on SmCuSeO by Materials Project

description: SmCuOSe is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CuSe sheet oriented in the (0, 0, 1) direction and one SmO sheet oriented in the (0, 0, 1) direction. In the CuSe sheet, Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Se2- is bonded in a 12-coordinate geometry to four equivalent Cu1+ atoms. In the SmO sheet, Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sm–O bond lengths are 2.31 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1313038
title: Materials Data on BaCuSeF by Materials Project

description: BaCuSeF is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent F1- atoms. All Ba–Se bond lengths are 3.43 Å. All Ba–F bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cu1+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1313039
title: Materials Data on Li3AsO4 by Materials Project

description: Li3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.
DOI: 10.17188/1313040
title: Materials Data on Fe(SiP)4 by Materials Project

description: FeSi4P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.26–2.28 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted SiFeP3 tetrahedra that share corners with three equivalent SiP4 tetrahedra and corners with three equivalent SiFeP3 trigonal pyramids. There are two shorter (2.32 Å) and one longer (2.33 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to four P+3.25+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.26 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three P+3.25+ atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Fe3+ and three P+3.25+ atoms to form distorted corner-sharing SiFeP3 trigonal pyramids. There are one shorter (2.28 Å) and two longer (2.33 Å) Si–P bond lengths. There are four inequivalent P+3.25+ sites. In the first P+3.25+ site, P+3.25+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P+3.25+ site, P+3.25+ is bonded in a distorted trigonal non-coplanar geometry to three Si4- atoms. In the third P+3.25+ site, P+3.25+ is bonded in a tetrahedral geometry to four Si4- atoms. In the fourth P+3.25+ site, P+3.25+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1313041
title: Materials Data on Si by Materials Project

description: Si is beta Sn structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Si is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are four shorter (2.50 Å) and two longer (2.65 Å) Si–Si bond lengths.
DOI: 10.17188/1313042
title: Materials Data on K3AuO by Materials Project

description: K3AuO is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to four equivalent Au1- and two equivalent O2- atoms. All K–Au bond lengths are 3.76 Å. Both K–O bond lengths are 2.66 Å. Au1- is bonded to twelve equivalent K1+ atoms to form AuK12 cuboctahedra that share corners with twelve equivalent AuK12 cuboctahedra, faces with six equivalent AuK12 cuboctahedra, and faces with eight equivalent OK6 octahedra. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent AuK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1313043
title: Materials Data on K4Ge2Au7 by Materials Project

description: K4Au7Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to twelve Au atoms. There are a spread of K–Au bond distances ranging from 3.52–3.84 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine equivalent Au atoms. There are three shorter (3.50 Å) and six longer (3.78 Å) K–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six equivalent Au atoms to form edge-sharing AuK6Au6 cuboctahedra. All Au–Au bond lengths are 2.82 Å. In the second Au site, Au is bonded in a 1-coordinate geometry to six K, one Au, and one Ge atom. The Au–Ge bond length is 2.48 Å. Ge is bonded in a 3-coordinate geometry to three equivalent Au atoms.
DOI: 10.17188/1313044
title: Materials Data on Cs2ZrCu3F12 by Materials Project

description: Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.24–3.64 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–F bond lengths are 2.04 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent ZrF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are four shorter (1.91 Å) and two longer (2.43 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Zr4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1313045
title: Materials Data on Al6Cd4SO12 by Materials Project

description: Cd4Al6SO12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and three equivalent O2- atoms to form distorted CdSO3 tetrahedra that share corners with three equivalent CdSO3 tetrahedra and corners with six equivalent AlO4 tetrahedra. The Cd–S bond length is 2.57 Å. All Cd–O bond lengths are 2.24 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CdSO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. S2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms. O2- is bonded in a trigonal planar geometry to one Cd2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1313046
title: Materials Data on KSeO2F by Materials Project

description: KSeO2F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- and one F1- atom to form distorted edge-sharing KO6F pentagonal bipyramids. There are four shorter (2.88 Å) and two longer (2.95 Å) K–O bond lengths. The K–F bond length is 2.91 Å. Se4+ is bonded in a trigonal non-coplanar geometry to two equivalent O2- and one F1- atom. Both Se–O bond lengths are 1.67 Å. The Se–F bond length is 1.94 Å. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Se4+ atom. F1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se4+ atom.