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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
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
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
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
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
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
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
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
CsTi2(OF)3 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (3.04 Å) and two longer (3.16 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded to four O2- and two equivalent F1- atoms to form distorted CsO4F2 octahedra that share corners with twelve equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two shorter (3.21 Å) and two longer (3.47 Å) Cs–O bond lengths. Both Cs–F bond lengths are 3.06 Å. Ti4+ is bonded to three O2- and three F1- atoms to form TiO3F3 octahedra that share corners with three equivalent CsO4F2 octahedra and corners with six equivalent TiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There is one shorter (1.84 Å) and two longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 2.01–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. The F–Cs bond length is 3.06 Å. Both F–Ti bond lengths are 2.02 Å. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ti4+ atoms.
The results of a chemical model of SO, CS, and OCS chemistry in dense clouds are summarized. The results are obtained from a theoretical study of sulfur chemistry in dense interstellar clouds using a large-scale time-dependent model of gas-phase chemistry. Among the results are the following: (1) owing to activation energy, the reaction of CS with O atoms is efficient as a loss mechanism of CS during the early phases of cloud evolution or in hot and oxygen-rich sources such as the KL nebula; (2) if sulfur is not abnormally depleted in dense clouds, then the observed abundances of SO, SO2, H2S, CS, OCS, H2CS, and SiS indicate that sulfur is mostly atomic in dense clouds; and (3) OCS is stable against reactions with neutral atoms and radicals in dense clouds.
Cs2Pd(IBr2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Br1- atoms. All Cs–I bond lengths are 4.43 Å. All Cs–Br bond lengths are 3.88 Å. Pd4+ is bonded in an octahedral geometry to two equivalent I1- and four equivalent Br1- atoms. Both Pd–I bond lengths are 3.13 Å. All Pd–Br bond lengths are 2.48 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Br1- atoms. The I–I bond length is 2.88 Å. There are four shorter (3.94 Å) and four longer (3.99 Å) I–Br bond lengths. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.
CsAu(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.68 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom.
Cs2Sn(AuS2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to two equivalent Au1+ and eight equivalent S2- atoms. Both Cs–Au bond lengths are 4.04 Å. There are a spread of Cs–S bond distances ranging from 3.67–4.09 Å. Au1+ is bonded in a distorted linear geometry to two equivalent Cs1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. Sn4+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Sn–S bond lengths are 2.45 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Au1+, and one Sn4+ atom.
Cs2Pd(ICl2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four equivalent I1- and eight equivalent Cl1- atoms. All Cs–I bond lengths are 4.28 Å. All Cs–Cl bond lengths are 3.78 Å. Pd4+ is bonded in a distorted octahedral geometry to two equivalent I1- and four equivalent Cl1- atoms. Both Pd–I bond lengths are 3.10 Å. All Pd–Cl bond lengths are 2.33 Å. I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pd4+, one I1-, and eight equivalent Cl1- atoms. The I–I bond length is 2.85 Å. There are four shorter (3.87 Å) and four longer (3.88 Å) I–Cl bond lengths. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one Pd4+, and four equivalent I1- atoms.
CsAsH6(CSe)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.80 Å. C is bonded to one As3- and three H1+ atoms to form distorted corner-sharing CAsH3 tetrahedra. The C–As bond length is 1.97 Å. All C–H bond lengths are 1.10 Å. As3- is bonded in a tetrahedral geometry to two equivalent C and two equivalent Se2- atoms. Both As–Se bond lengths are 2.31 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one As3- atom.
Cs2CuH8(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2CuH8(SeO6)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.20 Å) and two longer (3.25 Å) Cs–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom.
Cs2MnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.38 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
CsBiSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Cs–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.97 Å) and three longer (3.05 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Bi3+ atoms to form SeCs3Bi3 octahedra that share corners with six equivalent SeCsBi3 trigonal pyramids, edges with six equivalent SeCs3Bi3 octahedra, and edges with three equivalent SeCsBi3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Cs1+ and three equivalent Bi3+ atoms to form distorted SeCsBi3 trigonal pyramids that share corners with six equivalent SeCs3Bi3 octahedra, corners with six equivalent SeCsBi3 trigonal pyramids, and edges with three equivalent SeCs3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–47°.