cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289646
title: Materials Data on LuSiRu by Materials Project

description: LuRuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 9-coordinate geometry to four equivalent Ru and five equivalent Si atoms. There are a spread of Lu–Ru bond distances ranging from 2.91–2.93 Å. There are a spread of Lu–Si bond distances ranging from 2.96–2.98 Å. Ru is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.53 Å. Si is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ru atoms.
DOI: 10.17188/1289647
title: Materials Data on SmIO by Materials Project

description: SmOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SmOI sheets oriented in the (0, 0, 1) direction. Sm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.33 Å) and three longer (2.39 Å) Sm–O bond lengths. All Sm–I bond lengths are 3.21 Å. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Sm3+ atoms.
DOI: 10.17188/1289648
title: Materials Data on HfZrO4 by Materials Project

description: HfZrO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Hf4+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.05 Å) and four longer (2.42 Å) Hf–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.35 Å) Zr–O bond lengths. O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Zr2 tetrahedra.
DOI: 10.17188/1289649
title: Materials Data on BaTeO4 by Materials Project

description: BaTeO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with four equivalent BaO6 octahedra, corners with six equivalent TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ba–O bond distances ranging from 2.69–2.78 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent BaO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Te–O bond distances ranging from 1.88–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Te6+ atoms.
DOI: 10.17188/1289650
title: Materials Data on TmBrO by Materials Project

description: TmOBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TmOBr sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Tm–O bond lengths are 2.20 Å. All Tm–Br bond lengths are 3.17 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of corner and edge-sharing OTm4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Tm3+ atoms.
DOI: 10.17188/1289651
title: Materials Data on Cs3TmO3 by Materials Project

description: Cs3TmO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.96 Å) and two longer (3.40 Å) Cs–O bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (3.12 Å) and two longer (3.25 Å) Cs–O bond lengths. Tm3+ is bonded to four O2- atoms to form edge-sharing TmO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.10–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Tm3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Tm3+ atom.
DOI: 10.17188/1289652
title: Materials Data on Cs2NpO3 by Materials Project

description: Cs2NpO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.42 Å. Np4+ is bonded to five O2- atoms to form distorted edge-sharing NpO5 trigonal bipyramids. There are a spread of Np–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Np4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Np4+ atom.
DOI: 10.17188/1289653
title: Materials Data on Cs2BeO2 by Materials Project

description: Cs2BeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CsO5 square pyramids. There are one shorter (3.00 Å) and four longer (3.19 Å) Cs–O bond lengths. Be2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Be–O bond lengths are 1.44 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Cs1+ and one Be2+ atom.
DOI: 10.17188/1289654
title: Materials Data on CdCu2O3 by Materials Project

description: Cu2CdO3 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 1.91–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent Cd2+ atoms to form OCd2Cu2 tetrahedra that share corners with six equivalent OCd2Cu3 square pyramids, corners with two equivalent OCd2Cu2 tetrahedra, and edges with four equivalent OCd2Cu3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and two equivalent Cd2+ atoms to form distorted OCd2Cu3 square pyramids that share corners with six equivalent OCd2Cu3 square pyramids, corners with three equivalent OCd2Cu2 tetrahedra, edges with three equivalent OCd2Cu3 square pyramids, and edges with two equivalent OCd2Cu2 tetrahedra.
DOI: 10.17188/1289655
title: Materials Data on Y3AlO6 by Materials Project

description: Y3AlO6 crystallizes in the orthorhombic Cmc2_1 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 YO7 pentagonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, corners with four equivalent YO7 pentagonal bipyramids, corners with three equivalent AlO4 tetrahedra, edges with three equivalent YO7 hexagonal pyramids, edges with two equivalent YO7 pentagonal bipyramids, an edgeedge with one AlO4 tetrahedra, and a faceface with one YO7 pentagonal bipyramid. There are a spread of Y–O bond distances ranging from 2.21–2.60 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent YO7 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, edges with two equivalent YO7 hexagonal pyramids, edges with six equivalent YO7 pentagonal bipyramids, and an edgeedge with one AlO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with six equivalent YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and edges with two equivalent YO7 pentagonal bipyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Y3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Al3+ atom.
DOI: 10.17188/1289656
title: Materials Data on KVO2 (SG:164) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1289657
title: Materials Data on Er(BiO2)3 by Materials Project

description: Er(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.27 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.26 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OErBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OErBi3 trigonal pyramids.
DOI: 10.17188/1289659
title: Materials Data on LuTlO2 by Materials Project

description: LuTlO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form edge-sharing LuO6 octahedra. All Lu–O bond lengths are 2.25 Å. Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.92 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Lu3+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1289660
title: Materials Data on SbSeO5 by Materials Project

description: SbSeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Se–O bond distances ranging from 1.69–1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.
DOI: 10.17188/1289661
title: Materials Data on Ce2SeO2 by Materials Project

description: Ce2SeO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All Ce–Se bond lengths are 3.36 Å. All Ce–O bond lengths are 2.33 Å. Se2- is bonded in a body-centered cubic geometry to eight equivalent Ce3+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1289662
title: Materials Data on SrLaCl5 by Materials Project

description: SrLaCl5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.88–3.52 Å. La3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.78–3.02 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent La3+ atoms.
DOI: 10.17188/1289663
title: Materials Data on CoSb2 by Materials Project

description: CoSb2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six Sb1- atoms to form a mixture of edge and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Co–Sb bond distances ranging from 2.51–2.61 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three equivalent Co2+ atoms. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to three equivalent Co2+ atoms.
DOI: 10.17188/1289664
title: Materials Data on CeNbO4 by Materials Project

description: CeNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.53 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.90–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1289665
title: Materials Data on LiTiO2 by Materials Project

description: LiTiO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent TiO6 octahedra, edges with six equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.09 Å) and three longer (2.22 Å) Li–O bond lengths. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with nine equivalent LiO6 octahedra, edges with three equivalent LiO6 octahedra, edges with six equivalent TiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–46°. There are three shorter (2.06 Å) and three longer (2.07 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OLi3Ti3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing OLi3Ti3 octahedra.
DOI: 10.17188/1289666
title: Materials Data on Er2TeO6 by Materials Project

description: Er2TeO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent ErO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one ErO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Er–O bond distances ranging from 2.23–2.28 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with eight equivalent ErO6 octahedra and edges with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. All Te–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Er3+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Te6+ atom.
DOI: 10.17188/1289667
title: Materials Data on LaBiO3 by Materials Project

description: LaBiO3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.38 Å) and three longer (2.52 Å) La–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted edge-sharing BiO6 octahedra. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289728
title: Materials Data on CsInO2 by Materials Project

description: CsInO2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cs–O bond lengths are 3.02 Å. In3+ is bonded to six equivalent O2- atoms to form edge-sharing InO6 octahedra. All In–O bond lengths are 2.29 Å. O2- is bonded to three equivalent Cs1+ and three equivalent In3+ atoms to form a mixture of distorted edge, corner, and face-sharing OCs3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1289729
title: Materials Data on CeOF by Materials Project

description: CeOF crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent F1- atoms. There are one shorter (2.36 Å) and three longer (2.38 Å) Ce–O bond lengths. There are three shorter (2.57 Å) and one longer (2.60 Å) Ce–F bond lengths. O2- is bonded to four equivalent Ce3+ atoms to form distorted OCe4 tetrahedra that share corners with six equivalent OCe4 tetrahedra, corners with ten equivalent FCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra. F1- is bonded to four equivalent Ce3+ atoms to form distorted FCe4 tetrahedra that share corners with six equivalent FCe4 tetrahedra, corners with ten equivalent OCe4 tetrahedra, edges with three equivalent OCe4 tetrahedra, and edges with three equivalent FCe4 tetrahedra.
DOI: 10.17188/1289730
title: Materials Data on Ba4OF6 by Materials Project

description: Ba4OF6 crystallizes in the hexagonal P6_3mc 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 one O2- and five F1- atoms. The Ba–O bond length is 2.45 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.79 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Ba–O bond length is 2.48 Å. There are three shorter (2.68 Å) and three longer (2.93 Å) Ba–F bond lengths. O2- is bonded to four Ba2+ atoms to form OBa4 tetrahedra that share corners with six equivalent FBa4 tetrahedra and edges with three equivalent FBa4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with eight equivalent FBa4 tetrahedra, and an edgeedge with one OBa4 tetrahedra. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Ba2+ atoms.
DOI: 10.17188/1289731
title: Materials Data on KYbO2 by Materials Project

description: KYbO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent YbO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.77 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Yb–O bond lengths are 2.34 Å. O2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.