cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290337
title: Materials Data on Rb2ZrO3 by Materials Project

description: Rb2ZrO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded to seven O2- atoms to form distorted RbO7 pentagonal bipyramids that share corners with four equivalent RbO7 pentagonal bipyramids, a cornercorner with one ZrO4 tetrahedra, edges with three equivalent RbO7 pentagonal bipyramids, and edges with four equivalent ZrO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.89–3.27 Å. Zr4+ is bonded to four O2- atoms to form ZrO4 tetrahedra that share a cornercorner with one RbO7 pentagonal bipyramid, corners with two equivalent ZrO4 tetrahedra, and edges with four equivalent RbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 1.95–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one Zr4+ atom.
DOI: 10.17188/1290338
title: Materials Data on Bi2PO6 by Materials Project

description: Bi2PO6 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1290339
title: Materials Data on TbTaO4 by Materials Project

description: TbTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.
DOI: 10.17188/1290340
title: Materials Data on BaNa4O3 by Materials Project

description: Na4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.42 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.38 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with three equivalent BaO4 tetrahedra, and an edgeedge with one BaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.44 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with three equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.60–2.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ba2+ atom to form OBaNa5 octahedra that share corners with five OBaNa5 octahedra, corners with three equivalent OBa2Na3 trigonal bipyramids, edges with two equivalent OBaNa5 octahedra, and an edgeedge with one OBa2Na3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–56°. In the second O2- site, O2- is bonded to five Na1+ and one Ba2+ atom to form OBaNa5 octahedra that share corners with five OBaNa5 octahedra, corners with four equivalent OBa2Na3 trigonal bipyramids, edges with two equivalent OBaNa5 octahedra, and an edgeedge with one OBa2Na3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–61°. In the third O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted OBa2Na3 trigonal bipyramids that share corners with seven OBaNa5 octahedra, corners with two equivalent OBa2Na3 trigonal bipyramids, and edges with two OBaNa5 octahedra. The corner-sharing octahedra tilt angles range from 34–71°.
DOI: 10.17188/1290341
title: Materials Data on Li5BiS4 by Materials Project

description: Li5BiS4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–3.09 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent BiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Li–S bond lengths. Bi3+ is bonded to four S2- atoms to form BiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.79 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 44–69°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom.
DOI: 10.17188/1290342
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.10 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to four N3- and eight O2- atoms. There are a spread of Sr–N bond distances ranging from 2.72–3.02 Å. There are a spread of Sr–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.02 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.02–2.20 Å. In the second Ta5+ site, Ta5+ is bonded to two N3- and four O2- atoms to form corner-sharing TaN2O4 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There is one shorter (1.94 Å) and one longer (2.03 Å) Ta–N bond length. There are a spread of Ta–O bond distances ranging from 2.01–2.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ta5+ atoms.
DOI: 10.17188/1290343
title: Materials Data on BaNa4O3 by Materials Project

description: Na4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.51–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom.
DOI: 10.17188/1290344
title: Materials Data on Na12NbO7 by Materials Project

description: Na12NbO7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. Nb2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb2+ atom to form distorted ONa5Nb octahedra that share corners with three equivalent ONa5Nb octahedra and edges with six ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Na1+ atoms to form distorted edge-sharing ONa6 octahedra.
DOI: 10.17188/1290345
title: Materials Data on LiFeS2 by Materials Project

description: LiFeS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–S bond lengths. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Fe3+ atoms.
DOI: 10.17188/1290346
title: Materials Data on NaCu3O4 by Materials Project

description: NaCu3O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.62–2.74 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.89 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.93 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2Cu3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2Cu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2Cu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Cu+2.33+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa2Cu3 trigonal bipyramids.
DOI: 10.17188/1290348
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.01 Å. Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Sr–I bond distances ranging from 3.21–3.42 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids.
DOI: 10.17188/1290349
title: Materials Data on SrPd3O4 by Materials Project

description: SrPd3O4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.56 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.09 Å. O2- is bonded to two equivalent Sr2+ and three equivalent Pd2+ atoms to form a mixture of corner and edge-sharing OSr2Pd3 trigonal bipyramids.
DOI: 10.17188/1290350
title: Materials Data on Y2HgO4 by Materials Project

description: Y2HgO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.81 Å) Hg–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ and two equivalent Hg2+ atoms to form distorted OY4Hg2 octahedra that share corners with eight OY3Hg tetrahedra, edges with four equivalent OY4Hg2 octahedra, and edges with seven OY3Hg tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Hg2+ atom to form distorted OY3Hg tetrahedra that share a cornercorner with one OY4Hg2 octahedra, corners with ten OY3Hg tetrahedra, edges with two equivalent OY4Hg2 octahedra, and edges with three OY3Hg tetrahedra. The corner-sharing octahedral tilt angles are 32°. In the third O2- site, O2- is bonded to three Y3+ and one Hg2+ atom to form distorted OY3Hg tetrahedra that share corners with three equivalent OY4Hg2 octahedra, corners with eight OY3Hg tetrahedra, edges with three equivalent OY4Hg2 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY4Hg2 octahedra, corners with eight OY3Hg tetrahedra, edges with two equivalent OY4Hg2 octahedra, and edges with four OY3Hg tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°.
DOI: 10.17188/1290352
title: Materials Data on TbCeO4 by Materials Project

description: TbCeO4 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.36–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.41 Å. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the second O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form a mixture of corner and edge-sharing OTb3Ce tetrahedra. In the third O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the fifth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tb4+ and three Ce4+ atoms to form OTbCe3 tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the seventh O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra. In the eighth O2- site, O2- is bonded to three Tb4+ and one Ce4+ atom to form OTb3Ce tetrahedra that share corners with sixteen OTb3Ce tetrahedra and edges with six OTbCe3 tetrahedra.
DOI: 10.17188/1290353
title: Materials Data on Li2TiTeO6 by Materials Project

description: Li2TiTeO6 is Ilmenite-derived structured and crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.36 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.43 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TiO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom.
DOI: 10.17188/1290354
title: Materials Data on TbSmO3 by Materials Project

description: TbSmO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Tb–O bond distances ranging from 2.26–2.34 Å. Sm3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.84 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Sm3+ atoms to form distorted corner-sharing OTb2Sm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and two equivalent Sm3+ atoms.
DOI: 10.17188/1290355
title: Materials Data on Cs3TlO3 by Materials Project

description: Cs3TlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with five equivalent TlO4 tetrahedra and an edgeedge with one CsO4 trigonal pyramid. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.42 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.39 Å. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with five equivalent CsO4 trigonal pyramids and an edgeedge with one TlO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.17–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent Tl3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Tl3+ atom.