cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1289877
title: Materials Data on DyHO2 by Materials Project

description: DyOOH crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form edge-sharing DyO6 octahedra. All Dy–O bond lengths are 2.31 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. O2- is bonded to three equivalent Dy3+ and one H1+ atom to form a mixture of distorted edge and corner-sharing ODy3H tetrahedra.
DOI: 10.17188/1289878
title: Materials Data on LiZrO2 by Materials Project

description: LiZrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All Li–O bond lengths are 2.18 Å. Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ZrO6 octahedra, edges with four equivalent ZrO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.18 Å) and two longer (2.29 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Li bond lengths are 2.18 Å. There are two shorter (2.18 Å) and one longer (2.29 Å) O–Zr bond lengths. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of edge and corner-sharing OLi3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1289879
title: Materials Data on Cu3OF5 by Materials Project

description: Cu3OF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.42 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cu–O bond length is 1.89 Å. There are a spread of Cu–F bond distances ranging from 1.97–2.26 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CuOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. The Cu–O bond length is 1.84 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.30 Å. O2- is bonded in a trigonal planar geometry to three Cu+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Cu+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu+2.33+ atoms.
DOI: 10.17188/1289880
title: Materials Data on LiBiB2O5 by Materials Project

description: LiB2BiO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (2.03 Å) Li–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1289881
title: Materials Data on Cd4B6O13 by Materials Project

description: Cd4B6O13 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are one shorter (2.17 Å) and three longer (2.22 Å) Cd–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form corner-sharing BO4 tetrahedra. All B–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Cd2+ atoms.
DOI: 10.17188/1289882
title: Materials Data on CrS2 by Materials Project

description: CrS2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CrS2 sheet oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.35 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1289884
title: Materials Data on Li4Ti3O8 by Materials Project

description: Li4Ti3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.07 Å) and four longer (2.12 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.19 Å) and two longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are two shorter (2.08 Å) and four longer (2.13 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent TiO6 octahedra and edges with eight LiO6 octahedra. There is four shorter (1.95 Å) and two longer (2.01 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form OLi2Ti3 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four equivalent OLi3Ti2 square pyramids. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ti4+ atoms to form OLi4Ti2 octahedra that share corners with six equivalent OLi4Ti2 octahedra and edges with twelve OLi3Ti2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and two Ti4+ atoms to form OLi3Ti2 square pyramids that share corners with nine OLi3Ti2 square pyramids, edges with four equivalent OLi4Ti2 octahedra, and edges with four OLi3Ti2 square pyramids.
DOI: 10.17188/1289885
title: Materials Data on Tb3SbO7 by Materials Project

description: Tb3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Tb–O bond distances ranging from 2.23–2.48 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.79 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OTb3Sb tetrahedra.
DOI: 10.17188/1289886
title: Materials Data on Ca3CdO4 by Materials Project

description: Ca3CdO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.38 Å) and four longer (2.39 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CdO6 octahedra, and edges with eight CaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ca–O bond lengths are 2.41 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with ten CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.43 Å) and two longer (2.44 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ca2+ and one Cd2+ atom to form a mixture of corner and edge-sharing OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cd2+ atoms to form OCa4Cd2 octahedra that share corners with six equivalent OCa4Cd2 octahedra and edges with twelve OCa5Cd octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289887
title: Materials Data on LiFeCuS2 by Materials Project

description: LiCuFeS2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent FeS4 tetrahedra, corners with six equivalent CuS4 tetrahedra, edges with six equivalent LiS6 octahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.64–2.73 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent FeS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. All Fe–S bond lengths are 2.35 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+, one Fe2+, and three equivalent Cu1+ atoms to form distorted SLi3FeCu3 pentagonal bipyramids that share corners with three equivalent SLi3Fe3Cu pentagonal bipyramids and edges with twelve SLi3FeCu3 pentagonal bipyramids. In the second S2- site, S2- is bonded to three equivalent Li1+, three equivalent Fe2+, and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SLi3Fe3Cu pentagonal bipyramids.
DOI: 10.17188/1289888
title: Materials Data on Li3Y3ZrO8 by Materials Project

description: Li3Y3ZrO8 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.19 Å) and two longer (2.27 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are four shorter (2.23 Å) and two longer (2.35 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. All Y–O bond lengths are 2.29 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent YO6 octahedra and edges with four equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are four shorter (2.14 Å) and two longer (2.19 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Y3+, and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OLi2Y2Zr square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Y3+ atoms to form a mixture of edge and corner-sharing OLi2Y3 square pyramids.
DOI: 10.17188/1289889
title: Materials Data on Cs2BeO2 by Materials Project

description: Cs2BeO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 2.99–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.55 Å. Be2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.61 Å) Be–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Be2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to seven Cs1+ and one Be2+ atom.
DOI: 10.17188/1289890
title: Materials Data on Sr4Sb2O by Materials Project

description: Sr4Sb2O is (La,Ba)CuO4 structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a linear geometry to four Sb3- and two equivalent O2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Sr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.51 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing SrSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Sr–Sb bond distances ranging from 3.37–3.60 Å. The Sr–O bond length is 2.94 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1289891
title: Materials Data on Li4NbO4 by Materials Project

description: Li4NbO4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. Nb4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Li1+ and one Nb4+ atom to form a mixture of edge and corner-sharing OLi4Nb trigonal bipyramids.
DOI: 10.17188/1289892
title: Materials Data on TiO by Materials Project

description: TiO crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ti–O bond lengths are 2.04 Å. O2- is bonded in a square co-planar geometry to four equivalent Ti2+ atoms.
DOI: 10.17188/1289893
title: Materials Data on TiNbO4 by Materials Project

description: TiNbO4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.04 Å) Ti–O bond lengths. Nb4+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four equivalent NbO6 octahedra and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.02 Å) and two longer (2.05 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Nb4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Nb4+ atom.
DOI: 10.17188/1289894
title: Materials Data on Li3NbS4 by Materials Project

description: Li3NbS4 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 NbS4 tetrahedra. All Li–S bond lengths are 2.55 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.29 Å. S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi3Nb trigonal pyramids.
DOI: 10.17188/1289895
title: Materials Data on NaLuO2 by Materials Project

description: NaLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent LuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Na–O bond lengths are 2.52 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Lu–O bond lengths are 2.24 Å. O2- is bonded to three equivalent Na1+ and three equivalent Lu3+ atoms to form a mixture of edge and corner-sharing ONa3Lu3 octahedra. The corner-sharing octahedral tilt angles are 0°.