cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290450
title: Materials Data on Na(SnO2)2 by Materials Project

description: Na(SnO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with twelve equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Na–O bond lengths are 2.35 Å. Sn+3.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent NaO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.20 Å. O2- is bonded to one Na1+ and three equivalent Sn+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaSn3 tetrahedra.
DOI: 10.17188/1290451
title: Materials Data on Ba3SrI8 by Materials Project

description: Ba3SrI8 is Fluorite-derived structured and 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 body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ba–I bond lengths are 3.62 Å. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.53 Å. I1- is bonded to three Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra.
DOI: 10.17188/1290452
title: Materials Data on Sr2CaI6 by Materials Project

description: Sr2CaI6 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 four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sr–I bond distances ranging from 3.31–3.34 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (3.30 Å) and two longer (3.31 Å) Sr–I bond lengths. 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 six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (3.15 Å) and three longer (3.16 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ca–I bond lengths are 3.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.
DOI: 10.17188/1290453
title: Materials Data on PrBiO4 by Materials Project

description: PrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.84 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.85 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to three Pr3+ and one Bi5+ atom to form a mixture of distorted edge and corner-sharing OPr3Bi tetrahedra.
DOI: 10.17188/1290454
title: Materials Data on CaEu2O3 by Materials Project

description: CaEu2O3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four EuO6 octahedra, edges with two equivalent CaO6 octahedra, and edges with ten EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ca–O bond distances ranging from 2.45–2.52 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four EuO6 octahedra, edges with five equivalent CaO6 octahedra, and edges with seven EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Eu–O bond distances ranging from 2.50–2.57 Å. In the second Eu2+ site, Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four EuO6 octahedra, edges with five equivalent CaO6 octahedra, and edges with seven EuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.51 Å) and two longer (2.55 Å) Eu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four Eu2+ atoms to form a mixture of edge and corner-sharing OCa2Eu4 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to two equivalent Ca2+ and four Eu2+ atoms to form a mixture of edge and corner-sharing OCa2Eu4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1290455
title: Materials Data on BaYI5 by Materials Project

description: BaYI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–4.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.14–3.43 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second I1- site, I1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.
DOI: 10.17188/1290456
title: Materials Data on NdZrO3 by Materials Project

description: NdZrO3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share a cornercorner with one NdO7 hexagonal pyramid, corners with two equivalent ZrO5 square pyramids, edges with five equivalent NdO7 hexagonal pyramids, and edges with four equivalent ZrO5 square pyramids. There are a spread of Nd–O bond distances ranging from 2.33–2.67 Å. Zr3+ is bonded to five O2- atoms to form ZrO5 square pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with five equivalent ZrO5 square pyramids, and edges with four equivalent NdO7 hexagonal pyramids. There are two shorter (2.13 Å) and three longer (2.14 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Zr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent ONd4 tetrahedra and edges with five ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra.
DOI: 10.17188/1290457
title: Materials Data on Ba2LaCl7 by Materials Project

description: Ba2LaCl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.49 Å. La3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.91–3.10 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one La3+ atom to form a mixture of distorted edge and corner-sharing ClBa3La tetrahedra. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one La3+ atom.
DOI: 10.17188/1290458
title: Materials Data on Lu4(B2O5)3 by Materials Project

description: Lu4(B2O5)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.32 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are three shorter (2.11 Å) and three longer (2.29 Å) Lu–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Lu3+ and one B3+ atom.
DOI: 10.17188/1290459
title: Materials Data on LaDyO3 by Materials Project

description: LaDyO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Dy–O bond distances ranging from 2.26–2.32 Å. La3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent La3+ atoms to form distorted corner-sharing OLa2Dy2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and three equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two equivalent La3+ atoms.
DOI: 10.17188/1290460
title: Materials Data on Lu(HO)3 by Materials Project

description: Lu(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Lu(OH)3 sheet oriented in the (1, 0, 0) direction. Lu3+ is bonded to six O2- atoms to form edge-sharing LuO6 octahedra. There are a spread of Lu–O bond distances ranging from 2.20–2.24 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Lu3+ and one H1+ atom.
DOI: 10.17188/1290461
title: Materials Data on CeHfO4 by Materials Project

description: CeHfO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the third Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. In the fourth Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.39 Å) Ce–O bond lengths. There are four inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. In the fourth Hf4+ site, Hf4+ is bonded to eight equivalent O2- atoms to form distorted edge-sharing HfO8 tetrahedra. There are four shorter (2.04 Å) and four longer (2.58 Å) Hf–O bond lengths. O2- is bonded in a 4-coordinate geometry to two Ce4+ and two Hf4+ atoms.
DOI: 10.17188/1290462
title: Materials Data on Er3TaO7 by Materials Project

description: Er3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Er–O bond distances ranging from 2.18–2.41 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four ErO7 pentagonal bipyramids, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.
DOI: 10.17188/1290463
title: Materials Data on TmAlO3 by Materials Project

description: TmAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.60 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Al3+ atoms to form distorted corner-sharing OTm2Al2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Al3+ atoms.
DOI: 10.17188/1290464
title: Materials Data on La3Ce4O12 by Materials Project

description: Ce4La3O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce+3.75+ sites. In the first Ce+3.75+ site, Ce+3.75+ is bonded to seven O2- atoms to form distorted CeO7 hexagonal pyramids that share a cornercorner with one LaO6 octahedra and edges with two equivalent CeO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Ce–O bond distances ranging from 2.26–2.45 Å. In the second Ce+3.75+ site, Ce+3.75+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.62 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with two equivalent CeO7 hexagonal pyramids and edges with two equivalent LaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.44 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form a mixture of distorted edge and corner-sharing OLaCe3 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with four OLa3Ce tetrahedra. In the third O2- site, O2- is bonded to three Ce+3.75+ and one La3+ atom to form OLaCe3 tetrahedra that share corners with twelve OLaCe3 tetrahedra and edges with six OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.75+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to one Ce+3.75+ and three La3+ atoms to form a mixture of edge and corner-sharing OLa3Ce tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.75+ atoms to form OCe4 tetrahedra that share corners with fifteen OLaCe3 tetrahedra and edges with six OCe4 tetrahedra.