cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1320578
title: Materials Data on YSbO3 by Materials Project

description: YSbO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are six shorter (2.38 Å) and one longer (2.62 Å) Y–O bond lengths. 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 2.32–2.52 Å. Sb3+ is bonded to five O2- atoms to form corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.20–2.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Sb3+ atoms to form distorted OYSb3 trigonal pyramids that share corners with nine OYSb3 tetrahedra, corners with three equivalent OYSb3 trigonal pyramids, and edges with three equivalent OY3Sb tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Sb3+ atoms to form distorted OYSb3 tetrahedra that share corners with six equivalent OY3Sb tetrahedra, corners with six equivalent OYSb3 trigonal pyramids, and edges with three equivalent OY3Sb tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Sb3+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra, corners with four equivalent OYSb3 trigonal pyramids, and edges with four OYSb3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Sb3+ atom to form OY3Sb tetrahedra that share corners with twelve OYSb3 tetrahedra, edges with three equivalent OY3Sb tetrahedra, and edges with two equivalent OYSb3 trigonal pyramids.
DOI: 10.17188/1320579
title: Materials Data on ZnSbF5 by Materials Project

description: ZnSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.93–2.59 Å. Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.62 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sb3+ atoms.
DOI: 10.17188/1320580
title: Materials Data on YSnO3 by Materials Project

description: YSnO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.36–2.66 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 2.32–2.55 Å. Sn3+ is bonded to five O2- atoms to form corner-sharing SnO5 trigonal bipyramids. There are four shorter (2.17 Å) and one longer (2.19 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Sn3+ atoms to form distorted OYSn3 trigonal pyramids that share corners with six equivalent OY3Sn tetrahedra, corners with six OYSn3 trigonal pyramids, and edges with three equivalent OY3Sn tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Sn3+ atoms to form distorted OYSn3 trigonal pyramids that share corners with six equivalent OY3Sn tetrahedra, corners with six equivalent OYSn3 trigonal pyramids, and edges with three equivalent OY3Sn tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Sn3+ atom to form OY3Sn tetrahedra that share corners with ten OY3Sn tetrahedra, corners with four equivalent OYSn3 trigonal pyramids, edges with three equivalent OY3Sn tetrahedra, and an edgeedge with one OYSn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Sn3+ atom to form OY3Sn tetrahedra that share corners with ten OY3Sn tetrahedra, corners with two equivalent OYSn3 trigonal pyramids, edges with three equivalent OY3Sn tetrahedra, and edges with two equivalent OYSn3 trigonal pyramids.
DOI: 10.17188/1320581
title: Materials Data on TiAlO3 by Materials Project

description: AlTiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.16 Å) Al–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded to one Ti3+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OTiAl3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ti3+ and three Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.
DOI: 10.17188/1320582
title: Materials Data on YCuO3 by Materials Project

description: YCuO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.29–2.44 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent CuO5 trigonal bipyramids and edges with three equivalent CuO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.34 Å. Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six equivalent CuO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There is two shorter (1.83 Å) and three longer (2.10 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Cu3+ atoms to form OYCu3 trigonal pyramids that share corners with six equivalent OY3Cu tetrahedra, corners with six OYCu3 trigonal pyramids, and edges with three equivalent OY3Cu tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cu3+ atoms to form OYCu3 trigonal pyramids that share corners with six equivalent OY3Cu tetrahedra, corners with six equivalent OYCu3 trigonal pyramids, and edges with three equivalent OY3Cu tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Cu3+ atom to form distorted OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with four equivalent OYCu3 trigonal pyramids, edges with three equivalent OY3Cu tetrahedra, and an edgeedge with one OYCu3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Cu3+ atom to form OY3Cu tetrahedra that share corners with ten OY3Cu tetrahedra, corners with two equivalent OYCu3 trigonal pyramids, edges with three equivalent OY3Cu tetrahedra, and edges with two equivalent OYCu3 trigonal pyramids.
DOI: 10.17188/1320583
title: Materials Data on YAgO3 by Materials Project

description: YAgO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.35–2.39 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 2.32–2.41 Å. Ag3+ is bonded to five O2- atoms to form corner-sharing AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ag3+ atoms to form OYAg3 trigonal pyramids that share corners with six equivalent OY3Ag tetrahedra, corners with six equivalent OYAg3 trigonal pyramids, and edges with three equivalent OY3Ag tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form distorted OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with four equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and an edgeedge with one OYAg3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Y3+ and one Ag3+ atom to form OY3Ag tetrahedra that share corners with ten OY3Ag tetrahedra, corners with two equivalent OYAg3 trigonal pyramids, edges with three equivalent OY3Ag tetrahedra, and edges with two equivalent OYAg3 trigonal pyramids.
DOI: 10.17188/1320584
title: Materials Data on AlAgO3 by Materials Project

description: AgAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ag3+ is bonded to five O2- atoms to form AgO5 trigonal bipyramids that share corners with two equivalent AlO4 tetrahedra and corners with six equivalent AgO5 trigonal bipyramids. There are a spread of Ag–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Al–O bond distances ranging from 1.90–2.32 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent AgO5 trigonal bipyramids. There is three shorter (1.78 Å) and one longer (1.80 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form corner-sharing OAlAg3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ag3+ and one Al3+ atom to form distorted corner-sharing OAlAg3 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ag3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+ and three Al3+ atoms.
DOI: 10.17188/1320585
title: Materials Data on MnZnF4 by Materials Project

description: MnZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.22–2.40 Å. In the second Mn2+ site, Mn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.21–2.38 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.99–2.57 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.00–2.61 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Mn2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Mn2+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Mn2+ and two Zn2+ atoms.
DOI: 10.17188/1320586
title: Materials Data on YNiF5 by Materials Project

description: YNiF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.09–2.20 Å. Ni2+ is bonded to six F1- atoms to form distorted NiF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.88 Å) and four longer (2.44 Å) Ni–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Y3+ and one Ni2+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. The F–Y bond length is 2.19 Å. Both F–Ni bond lengths are 2.44 Å. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Ni2+ atoms. The F–Y bond length is 2.19 Å. Both F–Ni bond lengths are 2.44 Å.
DOI: 10.17188/1320587
title: Materials Data on YBiO3 by Materials Project

description: BiYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.37–2.54 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 2.28–2.60 Å. Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form OYBi3 tetrahedra that share corners with twelve OYBi3 tetrahedra and edges with three equivalent OY3Bi tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OYBi3 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form distorted OY3Bi tetrahedra that share corners with fourteen OY3Bi tetrahedra and edges with four OYBi3 tetrahedra. In the fourth O2- site, O2- is bonded to three Y3+ and one Bi3+ atom to form a mixture of corner and edge-sharing OY3Bi tetrahedra.
DOI: 10.17188/1320588
title: Materials Data on CaSbF5 by Materials Project

description: CaSbF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to six F1- atoms to form CaF6 octahedra that share corners with six equivalent SbF5 square pyramids and an edgeedge with one CaF6 octahedra. There are a spread of Ca–F bond distances ranging from 2.24–2.39 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Sb–F bond distances ranging from 2.01–2.26 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Sb3+ atom.
DOI: 10.17188/1320589
title: Materials Data on TaF5 by Materials Project

description: TaF5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two TaF5 ribbons oriented in the (0, 0, 1) direction. Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1320590
title: Materials Data on Y2Fe2O7 (SG:227) 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: 10.17188/1320591
title: Materials Data on Sr2YAlNi2O7 (SG:46) 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: 10.17188/1320592
title: Materials Data on AlBiO3 by Materials Project

description: BiAlO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form distorted AlO4 tetrahedra that share corners with three equivalent AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.02 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six equivalent BiO5 trigonal bipyramids. There is three shorter (1.76 Å) and one longer (1.84 Å) Al–O bond length. Bi3+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and corners with six equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Al3+ and three equivalent Bi3+ atoms to form corner-sharing OAlBi3 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Al3+ and one Bi3+ atom.
DOI: 10.17188/1320593
title: Materials Data on ZnNiF4 by Materials Project

description: NiZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 1.97–2.47 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ni–F bond distances ranging from 1.95–2.51 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.18–2.23 Å. In the second Zn2+ site, Zn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.16–2.24 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ni2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Ni2+ and two Zn2+ atoms.
DOI: 10.17188/1320594
title: Materials Data on Ca(NiS2)2 by Materials Project

description: Ca(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. All Ca–S bond lengths are 2.61 Å. Ni3+ is bonded to six equivalent S2- atoms to form distorted NiS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.29 Å) and two longer (2.46 Å) Ni–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Ni3+ atoms to form a mixture of distorted edge and corner-sharing SCaNi3 tetrahedra.
DOI: 10.17188/1320595
title: Materials Data on Sr2AlV2GaO7 (SG:8) 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: 10.17188/1320596
title: Materials Data on CrO2 by Materials Project

description: CrO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two chromhydroxyd molecules. Cr4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cr–O bond lengths are 1.65 Å. O2- is bonded in a single-bond geometry to one Cr4+ atom.
DOI: 10.17188/1320597
title: Materials Data on AlCuO3 (SG:185) 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