cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1681930
title: Materials Data on ZnRuN2 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: 10.17188/1681931
title: Materials Data on La4AsBrO8 by Materials Project

description: La4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.37–2.62 Å. The La–Br bond length is 3.47 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. The La–Br bond length is 3.51 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.62 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.49 Å. In the fourth O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+, one As5+, and one Br1- atom. The O–Br bond length is 3.63 Å. In the seventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four La3+ and four O2- atoms.
DOI: 10.17188/1681932
title: Materials Data on Eu by Materials Project

description: Eu is Protactinium-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu is bonded in a 10-coordinate geometry to ten equivalent Eu atoms. There are a spread of Eu–Eu bond distances ranging from 3.74–4.00 Å.
DOI: 10.17188/1681933
title: Materials Data on Ba2LaMn2O7 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: 10.17188/1681934
title: Materials Data on Y2Al3Fe by Materials Project

description: Y2FeAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, three equivalent Fe, and nine equivalent Al atoms. There are one shorter (3.31 Å) and three longer (3.35 Å) Y–Y bond lengths. All Y–Fe bond lengths are 3.22 Å. There are three shorter (3.16 Å) and six longer (3.21 Å) Y–Al bond lengths. Fe is bonded to six equivalent Y and six equivalent Al atoms to form FeY6Al6 cuboctahedra that share corners with six equivalent FeY6Al6 cuboctahedra, corners with twelve equivalent AlY6Al4Fe2 cuboctahedra, edges with six equivalent FeY6Al6 cuboctahedra, and faces with eighteen equivalent AlY6Al4Fe2 cuboctahedra. All Fe–Al bond lengths are 2.71 Å. Al is bonded to six equivalent Y, two equivalent Fe, and four equivalent Al atoms to form AlY6Al4Fe2 cuboctahedra that share corners with four equivalent FeY6Al6 cuboctahedra, corners with fourteen equivalent AlY6Al4Fe2 cuboctahedra, edges with six equivalent AlY6Al4Fe2 cuboctahedra, faces with six equivalent FeY6Al6 cuboctahedra, and faces with twelve equivalent AlY6Al4Fe2 cuboctahedra. All Al–Al bond lengths are 2.75 Å.
DOI: 10.17188/1681935
title: Materials Data on Sr2TaAlO6 by Materials Project

description: Sr2TaAlO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent AlO6 octahedra. All Sr–O bond lengths are 2.78 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.93 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ta5+, and one Al3+ atom.
DOI: 10.17188/1681936
title: Materials Data on LiV24O58 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: 10.17188/1681937
title: Materials Data on LiFe2(BO3)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: 10.17188/1681938
title: Materials Data on Cs2KBiBr6 by Materials Project

description: Cs2KBiBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent BiBr6 octahedra. All Cs–Br bond lengths are 4.27 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent BiBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.87 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Bi3+ atom.
DOI: 10.17188/1681939
title: Materials Data on Ti3VCo2(PO4)6 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: 10.17188/1681940
title: Materials Data on Li2MnO2F 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: 10.17188/1681941
title: Materials Data on Eu2AgGe by Materials Project

description: Eu2AgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ge atoms. All Eu–Ag bond lengths are 3.25 Å. All Eu–Ge bond lengths are 3.25 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1681942
title: Materials Data on CsS3 by Materials Project

description: SSSCs crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+0.33- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+0.33- atoms. There are a spread of Cs–S bond distances ranging from 3.60–4.25 Å. There are six inequivalent S+0.33- sites. In the first S+0.33- site, S+0.33- is bonded in a 8-coordinate geometry to six Cs1+ and two S+0.33- atoms. There are one shorter (2.06 Å) and one longer (3.47 Å) S–S bond lengths. In the second S+0.33- site, S+0.33- is bonded in a 6-coordinate geometry to five Cs1+ and two S+0.33- atoms. The S–S bond length is 2.04 Å. In the third S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two S+0.33- atoms. The S–S bond length is 2.06 Å. In the fourth S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two Cs1+ and two S+0.33- atoms. The S–S bond length is 2.11 Å. In the fifth S+0.33- site, S+0.33- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two S+0.33- atoms. The S–S bond length is 2.09 Å. In the sixth S+0.33- site, S+0.33- is bonded in a 5-coordinate geometry to three Cs1+ and two S+0.33- atoms.
DOI: 10.17188/1681943
title: Materials Data on Hf2MoPt by Materials Project

description: Hf2MoPt is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four equivalent Mo and four equivalent Pt atoms. All Hf–Mo bond lengths are 2.86 Å. All Hf–Pt bond lengths are 2.86 Å. Mo is bonded in a body-centered cubic geometry to eight equivalent Hf atoms. Pt is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
DOI: 10.17188/1681944
title: Materials Data on CsLiMnS2 by Materials Project

description: CsLiMnS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.70 Å. Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra and edges with four equivalent MnS4 tetrahedra. All Li–S bond lengths are 2.45 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.45 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and two equivalent Mn2+ atoms.
DOI: 10.17188/1681946
title: Materials Data on LiCrPO4 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: 10.17188/1681947
title: Materials Data on MnBPbO4 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: 10.17188/1681948
title: Materials Data on GaCu4 by Materials Project

description: Cu4Ga is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Cu and three equivalent Ga atoms to form CuGa3Cu9 cuboctahedra that share corners with twelve CuGa3Cu9 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. All Cu–Ga bond lengths are 2.62 Å. In the second Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are three shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuCu12 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuCu12 cuboctahedra, and faces with eighteen CuCu12 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with three equivalent GaGa6Cu6 cuboctahedra, corners with nine CuGa3Cu9 cuboctahedra, edges with three equivalent GaGa6Cu6 cuboctahedra, edges with twenty-one CuGa3Cu9 cuboctahedra, and faces with eighteen CuGa3Cu9 cuboctahedra. There are six shorter (2.56 Å) and six longer (2.65 Å) Cu–Cu bond lengths. Ga is bonded to six equivalent Cu and six equivalent Ga atoms to form GaGa6Cu6 cuboctahedra that share corners with six CuCu12 cuboctahedra, corners with six equivalent GaGa6Cu6 cuboctahedra, edges with six equivalent GaGa6Cu6 cuboctahedra, edges with eighteen CuGa3Cu9 cuboctahedra, faces with six equivalent GaGa6Cu6 cuboctahedra, and faces with twelve equivalent CuGa3Cu9 cuboctahedra. All Ga–Ga bond lengths are 2.65 Å.
DOI: 10.17188/1681949
title: Materials Data on YBO3 by Materials Project

description: YBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom.
DOI: 10.17188/1681950
title: Materials Data on RbYb2Cl7 by Materials Project

description: RbYb2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.34–3.98 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.70–2.90 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.69–3.05 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Yb3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Yb3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Yb3+ atoms.
DOI: 10.17188/1681951
title: Materials Data on Li2CoO3 by Materials Project

description: Li2CoO3 is Caswellsilverite-like structured and 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 two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (1.98 Å) and four longer (2.16 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 two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are two shorter (1.98 Å) and four longer (2.16 Å) Li–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.74–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.
DOI: 10.17188/1681953
title: Materials Data on Sr2TbCu2(BiO4)2 by Materials Project

description: Sr2TbCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.69 Å) and eight longer (2.76 Å) Sr–O bond lengths. Tb3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Tb–O bond lengths are 2.42 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.51 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.13–2.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tb3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Tb2Cu2 octahedra that share corners with fourteen OSrBi5 octahedra, edges with three equivalent OSr2Tb2Cu2 octahedra, and faces with six OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form distorted OSr4CuBi octahedra that share corners with thirteen OSrBi5 octahedra, edges with eight OSrBi5 octahedra, and faces with four equivalent OSr2Tb2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.
DOI: 10.17188/1681954
title: Materials Data on TiNbCrO6 by Materials Project

description: TiNbCrO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Nb–O bond distances ranging from 2.00–2.04 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Nb5+, and one Cr3+ atom.
DOI: 10.17188/1681955
title: Materials Data on Li5Co2Cu5O12 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: 10.17188/1681958
title: Materials Data on GdBeO3 by Materials Project

description: BeGdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.80 Å. Gd is bonded to twelve equivalent O atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Gd–O bond lengths are 2.55 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Gd atoms.
DOI: 10.17188/1681959
title: Materials Data on Li3Mn4SnO8 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