cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723134
title: Materials Data on DyFe3 by Materials Project

description: DyFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.95–3.07 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.23 Å) Dy–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Dy and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeDy5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.57 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Dy and six equivalent Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with twelve equivalent FeDy5Fe7 cuboctahedra, edges with six equivalent FeDy6Fe6 cuboctahedra, and faces with eighteen equivalent FeDy5Fe7 cuboctahedra.
DOI: 10.17188/1723135
title: Materials Data on Lu2Br2O by Materials Project

description: Lu2OBr2 is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Lu2OBr2 cluster. Lu is bonded in a linear geometry to one O and one Br atom. The Lu–O bond length is 2.00 Å. The Lu–Br bond length is 2.55 Å. O is bonded in a linear geometry to two equivalent Lu atoms. Br is bonded in a single-bond geometry to one Lu atom.
DOI: 10.17188/1723136
title: Materials Data on YbNiO3 by Materials Project

description: YbNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent O2- atoms to form YbO12 cuboctahedra that share corners with twelve equivalent YbO12 cuboctahedra, faces with six equivalent YbO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. All Yb–O bond lengths are 2.64 Å. Ni3+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent YbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.86 Å. O2- is bonded in a distorted linear geometry to four equivalent Yb3+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1723137
title: Materials Data on Na3Li3Mn2P2(CO7)2 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: 10.17188/1723138
title: Materials Data on HgPb3 by Materials Project

description: HgPb3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hg is bonded in a body-centered cubic geometry to eight equivalent Pb atoms. All Hg–Pb bond lengths are 3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to four equivalent Hg and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.45 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight equivalent Pb atoms.
DOI: 10.17188/1723139
title: Materials Data on BaV3O8 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: 10.17188/1723140
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two Mg3Si2O9 sheets oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms.
DOI: 10.17188/1723141
title: Materials Data on Pm2AlCd by Materials Project

description: Pm2CdAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Al atoms. All Pm–Cd bond lengths are 3.27 Å. All Pm–Al bond lengths are 3.27 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1723142
title: Materials Data on Li5Mn4(P2O7)4 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: 10.17909/t9-9j8c-7d30
title: TESS Image CAlibrator Full Frame Images ("TICA")

description: TESS images that serve as the input to the MIT Quick Look Pipeline (QLP) are provided here. The team uses a Python package ("tica"), to calibrate the raw pixels and apply astrometric registration in the form of World Coordinate Solutions.
DOI: 10.17188/1723143
title: Materials Data on B(HO)2 by Materials Project

description: B(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight dihydroxyboron molecules. B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one B and one H atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one H atom.
DOI: 10.17188/1723145
title: Materials Data on NdZrO14 by Materials Project

description: NdO2ZrO12 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one NdO2 framework and one ZrO12 framework. In the NdO2 framework, Nd is bonded to four equivalent O atoms to form corner-sharing NdO4 tetrahedra. All Nd–O bond lengths are 2.36 Å. O is bonded in a linear geometry to two equivalent Nd atoms. In the ZrO12 framework, Zr is bonded in a cuboctahedral geometry to twelve equivalent O atoms. All Zr–O bond lengths are 2.40 Å. O is bonded in a 4-coordinate geometry to one Zr and two equivalent O atoms. Both O–O bond lengths are 1.69 Å.
DOI: 10.17188/1723148
title: Materials Data on TmRhO3 by Materials Project

description: TmRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.71 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are two shorter (2.07 Å) and four longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Tm3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OTm2Rh2 trigonal pyramids.
DOI: 10.17188/1723149
title: Materials Data on VSb(PO4)2 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: 10.17188/1723150
title: Materials Data on ZnRu2W by Materials Project

description: WRu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a distorted body-centered cubic geometry to eight equivalent Ru and six equivalent Zn atoms. All W–Ru bond lengths are 2.66 Å. All W–Zn bond lengths are 3.07 Å. Ru is bonded in a body-centered cubic geometry to four equivalent W and four equivalent Zn atoms. All Ru–Zn bond lengths are 2.66 Å. Zn is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Ru atoms.
DOI: 10.17188/1723151
title: Materials Data on Ni(WO4)2 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: 10.17188/1723152
title: Materials Data on K3Tb by Materials Project

description: K3Tb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Tb atoms. All K–K bond lengths are 4.21 Å. All K–Tb bond lengths are 4.21 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Tb is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1723153
title: Materials Data on LiVTeO5 by Materials Project

description: LiVTeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.68–1.87 Å. Te4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.97 Å) and one longer (2.00 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one V5+ atom.
DOI: 10.17188/1723154
title: Materials Data on Mg2V2O7 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: 10.17188/1723155
title: Materials Data on Cd(CuSe)2 by Materials Project

description: Cd(CuSe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent CdSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, edges with three equivalent CdSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are one shorter (2.43 Å) and three longer (2.57 Å) Cu–Se bond lengths. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with twelve equivalent CuSe4 tetrahedra, edges with six equivalent CdSe6 octahedra, and edges with six equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.88 Å. Se2- is bonded to four equivalent Cu1+ and three equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing SeCd3Cu4 pentagonal bipyramids.
DOI: 10.17188/1723156
title: Materials Data on V5H28C8N13O17 by Materials Project

description: V5O14C4N5H12(C2N4H7O)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nevje molecules, four ureidodiaminomethylium molecules, two water molecules, and one V5O14 cluster. In the V5O14 cluster, there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.25 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. In the fifth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.43 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fifth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms.
DOI: 10.17188/1723157
title: Materials Data on Y2CoIr by Materials Project

description: Y2IrCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2IrCo ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Ir and one Co atom. The Y–Ir bond length is 2.48 Å. The Y–Co bond length is 2.35 Å. Ir is bonded in a linear geometry to two equivalent Y atoms. Co is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1723159
title: Materials Data on GaSnO3 by Materials Project

description: GaSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–O bond lengths are 1.94 Å. Sn3+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent GaO6 octahedra. All Sn–O bond lengths are 2.74 Å. O2- is bonded in a linear geometry to two equivalent Ga3+ and four equivalent Sn3+ atoms.
DOI: 10.17188/1723160
title: Materials Data on SrLa(FeO3)2 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: 10.17188/1723161
title: Materials Data on Li3Mn2CuO6 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: 10.17188/1723162
title: Materials Data on AlH10C3N by Materials Project

description: AlC2NH7CH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and two AlC2NH7 clusters. In each AlC2NH7 cluster, Al3+ is bonded to two equivalent N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two equivalent CH3N tetrahedra and an edgeedge with one AlH2N2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.61 Å) Al–H bond length. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent AlH2N2 tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded to two equivalent Al3+ and two C+3.33- atoms to form edge-sharing NAl2C2 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.
DOI: 10.17188/1723163
title: Materials Data on KU(TeO4)2 by Materials Project

description: KU(TeO4)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. U5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.85 Å) and four longer (2.26 Å) U–O bond lengths. Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (2.06 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Te5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te5+ atoms.
DOI: 10.17188/1723164
title: Materials Data on Mg6FeNi by Materials Project

description: Mg6FeNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Fe, and two equivalent Ni atoms to form distorted MgMg8Fe2Ni2 cuboctahedra that share corners with four equivalent FeMg10Ni2 cuboctahedra, corners with fourteen MgMg8Fe2Ni2 cuboctahedra, edges with two equivalent FeMg10Ni2 cuboctahedra, edges with four MgMg8Fe2Ni2 cuboctahedra, faces with two equivalent FeMg10Ni2 cuboctahedra, and faces with six MgMg8Fe2Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.81–3.10 Å. There are one shorter (2.79 Å) and one longer (3.34 Å) Mg–Fe bond lengths. Both Mg–Ni bond lengths are 2.95 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Ni2 cuboctahedra, corners with fourteen MgMg8Fe2Ni2 cuboctahedra, edges with two equivalent FeMg10Ni2 cuboctahedra, edges with four equivalent MgMg8Fe2Ni2 cuboctahedra, faces with two equivalent FeMg10Ni2 cuboctahedra, and faces with six MgMg8Fe2Ni2 cuboctahedra. There are four shorter (2.94 Å) and two longer (2.95 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, two equivalent Fe, and one Ni atom. There are one shorter (3.03 Å) and one longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 2.93 Å. The Mg–Ni bond length is 2.74 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Ni atoms. Both Mg–Ni bond lengths are 2.97 Å. Fe is bonded to ten Mg and two equivalent Ni atoms to form distorted FeMg10Ni2 cuboctahedra that share corners with six equivalent FeMg10Ni2 cuboctahedra, corners with twelve MgMg8Fe2Ni2 cuboctahedra, edges with six MgMg8Fe2Ni2 cuboctahedra, faces with two equivalent FeMg10Ni2 cuboctahedra, and faces with six MgMg8Fe2Ni2 cuboctahedra. Both Fe–Ni bond lengths are 2.70 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Fe atoms.
DOI: 10.17188/1723165
title: Materials Data on KTeO3 by Materials Project

description: KTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All K–O bond lengths are 2.91 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.06 Å. O is bonded to four equivalent K and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OK4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1723166
title: Materials Data on Mn7Cr12O48 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: 10.17188/1723167
title: Materials Data on CaAl2Si2(H2O5)2 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