cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289204
title: Materials Data on Sn2P2O7 by Materials Project

description: Sn2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six PO4 tetrahedra, corners with three equivalent SnO5 trigonal bipyramids, and an edgeedge with one SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the second Sn2+ site, Sn2+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with three equivalent SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of Sn–O bond distances ranging from 2.33–2.75 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 corners with three equivalent SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three equivalent SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent SnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1289205
title: Materials Data on Li3CrS4 by Materials Project

description: Li3CrS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form distorted LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and edges with two equivalent CrS4 tetrahedra. All Li–S bond lengths are 2.46 Å. Cr5+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.13 Å. S2- is bonded to three equivalent Li1+ and one Cr5+ atom to form a mixture of corner and edge-sharing SLi3Cr trigonal pyramids.
DOI: 10.17188/1289206
title: Materials Data on In2HgO4 by Materials Project

description: HgIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Hg–O bond lengths are 2.30 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Hg2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn3Hg tetrahedra.
DOI: 10.17188/1289207
title: Materials Data on BaY2F8 by Materials Project

description: BaY2F8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight equivalent F1- atoms. All Ba–F bond lengths are 2.69 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Y–F bond lengths are 2.31 Å. F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289208
title: Materials Data on YTmO3 by Materials Project

description: TmYO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Tm–O bond distances ranging from 2.20–2.28 Å. Y3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Y3+ atoms to form distorted corner-sharing OY2Tm2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289209
title: Materials Data on Te2Rh by Materials Project

description: RhTe2 is pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent Te2- atoms to form corner-sharing RhTe6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Rh–Te bond lengths are 2.70 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Rh4+ atoms.
DOI: 10.17188/1289210
title: Materials Data on Cu3P by Materials Project

description: Cu3P is Sodium arsenide structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.58 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted single-bond geometry to four equivalent P3- atoms. There are one shorter (2.32 Å) and three longer (2.74 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.36 Å. P3- is bonded in a 11-coordinate geometry to eleven Cu1+ atoms.
DOI: 10.17188/1289211
title: Materials Data on TmHO2 by Materials Project

description: TmOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Tm–O bond distances ranging from 2.18–2.37 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Tm3+ atoms.
DOI: 10.17188/1289212
title: Materials Data on Mg(CO2)2 by Materials Project

description: MgC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one C3+ atom.
DOI: 10.17188/1289213
title: Materials Data on BaCuO2 by Materials Project

description: BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1289214
title: Materials Data on ScBiO3 by Materials Project

description: BiScO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent O2- atoms to form distorted corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are three shorter (2.07 Å) and three longer (2.22 Å) Sc–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.31 Å) and three longer (2.54 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Sc3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289215
title: Materials Data on ZnCu2O3 by Materials Project

description: Cu2ZnO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.07–2.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Cu2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1289216
title: Materials Data on Li(BiO2)3 by Materials Project

description: Li(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 pentagonal pyramids and edges with six equivalent BiO6 pentagonal pyramids. All Li–O bond lengths are 2.31 Å. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 pentagonal pyramids and edges with six equivalent BiO6 pentagonal pyramids. All Li–O bond lengths are 2.18 Å. Bi+3.67+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with four equivalent BiO6 pentagonal pyramids, edges with two LiO6 octahedra, and edges with four equivalent BiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Bi–O bond distances ranging from 2.23–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Bi+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 trigonal pyramids.
DOI: 10.17188/1289217
title: Materials Data on Na4NpO5 by Materials Project

description: Na4NpO5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NpO6 octahedra, corners with five equivalent NaO6 octahedra, edges with three equivalent NpO6 octahedra, and edges with nine equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. Np6+ is bonded to six O2- atoms to form NpO6 octahedra that share corners with two equivalent NpO6 octahedra, corners with four equivalent NaO6 octahedra, and edges with twelve equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.02 Å) and two longer (2.32 Å) Np–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Np6+ atoms to form corner-sharing ONa4Np2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Na1+ and one Np6+ atom.
DOI: 10.17188/1289218
title: Materials Data on BaYBr5 by Materials Project

description: BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1289219
title: Materials Data on NaSmO2 by Materials Project

description: NaSmO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are four shorter (2.38 Å) and two longer (3.02 Å) Na–O bond lengths. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.37 Å) and four longer (2.38 Å) Sm–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Sm3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Sm3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Sm3+ atoms. There are two shorter (2.38 Å) and one longer (3.02 Å) O–Na bond lengths. There are one shorter (2.37 Å) and two longer (2.38 Å) O–Sm bond lengths. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three equivalent Sm3+ atoms. There are one shorter (2.37 Å) and two longer (2.38 Å) O–Sm bond lengths.
DOI: 10.17188/1289220
title: Materials Data on YBrO by Materials Project

description: YOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three YOBr sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. All Y–O bond lengths are 2.30 Å. All Y–Br bond lengths are 2.96 Å. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1289221
title: Materials Data on Li2TlPCO7 by Materials Project

description: Li2TlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.74 Å. Tl3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.34 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tl3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tl3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Tl3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, two equivalent Tl3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Tl3+, and one P5+ atom.
DOI: 10.17188/1289222
title: Materials Data on YIO by Materials Project

description: YOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three YOI sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.28 Å) and three longer (2.34 Å) Y–O bond lengths. All Y–I bond lengths are 3.16 Å. O2- is bonded to four equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1289223
title: Materials Data on CeSmO2 by Materials Project

description: SmCeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent O atoms to form SmO6 octahedra that share corners with six equivalent CeO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sm–O bond lengths are 2.46 Å. Ce is bonded to six equivalent O atoms to form CeO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent SmO6 octahedra, and edges with six equivalent CeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ce–O bond lengths are 2.51 Å. O is bonded to three equivalent Sm and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289224
title: Materials Data on Gd2HfO5 by Materials Project

description: Gd2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.50 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OGd3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted OGd2Hf2 tetrahedra that share corners with four OGd2Hf2 tetrahedra and edges with four equivalent OGd3Hf tetrahedra.
DOI: 10.17188/1289225
title: Materials Data on NaLuO2 by Materials Project

description: NaLuO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent LuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.29 Å) and two longer (2.83 Å) Na–O bond lengths. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent LuO6 octahedra, edges with four equivalent LuO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.23 Å) and four longer (2.29 Å) Lu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner and edge-sharing ONa3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1289226
title: Materials Data on Ho2TiO5 by Materials Project

description: Ho2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.18–2.54 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ho3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OHo2Ti2 trigonal pyramids.
DOI: 10.17188/1289227
title: Materials Data on PrTlO3 by Materials Project

description: PrO3Tl is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one thallium molecule and one PrO3 framework. In the PrO3 framework, Pr3+ is bonded to six equivalent O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.33 Å) Pr–O bond lengths. O2- is bonded in a linear geometry to two equivalent Pr3+ atoms.