cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288776
title: Materials Data on Ba3(ClO)2 by Materials Project

description: Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.45 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to four equivalent O2- and three Cl1- atoms. There are two shorter (2.57 Å) and two longer (2.63 Å) Ba–O bond lengths. There are one shorter (3.57 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted L-shaped geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.40 Å) and one longer (3.45 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1288777
title: Materials Data on SrCa2I6 by Materials Project

description: SrCa2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are three shorter (3.28 Å) and three longer (3.29 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.29 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ca–I bond distances ranging from 3.16–3.19 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms.
DOI: 10.17188/1288778
title: Materials Data on LiAgF3 by Materials Project

description: LiAgF3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.04 Å) and two longer (2.26 Å) Li–F bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. All Ag–F bond lengths are 2.19 Å. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing FLi2Ag2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Ag2+ atoms to form a mixture of edge and corner-sharing FLi2Ag2 tetrahedra.
DOI: 10.17188/1288780
title: Materials Data on LiCuF3 by Materials Project

description: LiCuF3 is Orthorhombic Perovskite 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 in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.00–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.57 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Cu–F bond distances ranging from 1.93–2.36 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.94–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six F1- atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cu–F bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted corner-sharing CuF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Cu–F bond distances ranging from 1.90–2.43 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Cu2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Cu2+ atoms to form distorted corner-sharing FLi2Cu2 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Cu2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu2+ atoms.
DOI: 10.17188/1288781
title: Materials Data on Ti(PO3)4 by Materials Project

description: Ti(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1288783
title: Materials Data on InBP2H5NO9 by Materials Project

description: InBP2HO9NH4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one InBP2HO9 framework. In the InBP2HO9 framework, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one InO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.46 Å) and three longer (1.48 Å) B–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent InO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one P5+ atom.
DOI: 10.17188/1288785
title: Materials Data on BaSr2I6 by Materials Project

description: BaSr2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.76 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBaSr3 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sr2+ atoms.
DOI: 10.17188/1288786
title: Materials Data on HoBO3 by Materials Project

description: HoBO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.25–2.48 Å. In the second Ho3+ site, Ho3+ is bonded to eight O2- atoms to form HoO8 hexagonal bipyramids that share corners with two equivalent HoO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four equivalent BO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.28–2.44 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and edges with two equivalent HoO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent HoO8 hexagonal bipyramids and corners with two equivalent BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent B3+ atoms.
DOI: 10.17188/1288787
title: Materials Data on Ba3(ClO)2 by Materials Project

description: Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.59 Å) and two longer (2.61 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Cl bond distances ranging from 3.33–3.58 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.
DOI: 10.17188/1288788
title: Materials Data on La2SiO5 by Materials Project

description: La2SiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.38–2.46 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–68°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form edge-sharing OLa4 tetrahedra.
DOI: 10.17188/1288789
title: Materials Data on LiCu2F5 by Materials Project

description: LiCu2F5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two CuF6 octahedra, and edges with six CuF6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of Li–F bond distances ranging from 1.92–2.26 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Cu–F bond distances ranging from 1.92–2.42 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three CuF6 octahedra, edges with three equivalent LiF6 octahedra, and edges with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Cu–F bond distances ranging from 1.93–2.43 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fourth F1- site, F1- is bonded to one Li1+ and three equivalent Cu2+ atoms to form distorted FLiCu3 trigonal pyramids that share a cornercorner with one FLi2Cu2 tetrahedra, corners with three FLiCu3 trigonal pyramids, edges with two equivalent FLi2Cu2 tetrahedra, and edges with two equivalent FLiCu3 trigonal pyramids. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Cu2+ atoms to form distorted FLi2Cu2 tetrahedra that share corners with two equivalent FLi2Cu2 tetrahedra, corners with two FLiCu3 trigonal pyramids, and edges with four FLiCu3 trigonal pyramids.
DOI: 10.17188/1288790
title: Materials Data on Ho2TiO5 by Materials Project

description: Ho2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with three equivalent HoO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and edges with three equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ho–O bond distances ranging from 2.18–2.38 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent HoO6 pentagonal pyramids, and edges with six equivalent HoO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three equivalent Ho3+ and one Ti4+ atom to form distorted OHo3Ti trigonal pyramids that share a cornercorner with one OHo2Ti2 tetrahedra, corners with three equivalent OHo3Ti trigonal pyramids, edges with two equivalent OHo2Ti2 tetrahedra, and edges with two equivalent OHo3Ti trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with two equivalent OHo2Ti2 tetrahedra, corners with two equivalent OHo3Ti trigonal pyramids, and edges with four equivalent OHo3Ti trigonal pyramids.
DOI: 10.17188/1288791
title: Materials Data on LiAgF2 by Materials Project

description: LiAgF2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 square pyramids. There are four shorter (1.97 Å) and one longer (2.64 Å) Li–F bond lengths. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.42–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Li1+ and two equivalent Ag1+ atoms.
DOI: 10.17188/1288792
title: Materials Data on BaLa2O4 by Materials Project

description: BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.
DOI: 10.17188/1288793
title: Materials Data on Rb2S2O7 by Materials Project

description: Rb2S2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.25 Å. S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms.