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At least 1,099 records · Page 61
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DOE OSTI2020

Materials Data on KSmO2 by Materials Project

KSmO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent SmO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.85 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Sm–O bond lengths are 2.39 Å. O2- is bonded to three equivalent K1+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing OK3Sm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Zn2Sn21 by Materials Project

K4Zn2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.08–4.19 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.09–4.18 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.08–4.18 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Sn atoms. There are a spread of K–Sn bond distances ranging from 3.86–4.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are two shorter (2.77 Å) and two longer (2.78 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are one shorter (2.72 Å) and three longer (2.73 Å) Zn–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra. There are one shorter (2.93 Å) and three longer (2.94 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.86–2.96 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the sixth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the seventh Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the tenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one ZnSn4 tetrahedra, corners with two equivalent SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.88 Å. In the eleventh Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.93 Å. In the twelfth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.90 Å. In the thirteenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KDyS2 by Materials Project

KDyS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent DyS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.21 Å. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Dy–S bond lengths are 2.77 Å. S2- is bonded to three equivalent K1+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing SK3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHoS2 by Materials Project

KHoS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent HoS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.21 Å. Ho3+ is bonded to six equivalent S2- atoms to form HoS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent HoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ho–S bond lengths are 2.76 Å. S2- is bonded to three equivalent K1+ and three equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SK3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdTe2 by Materials Project

KGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form KTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All K–Te bond lengths are 3.53 Å. Gd3+ is bonded to six equivalent Te2- atoms to form GdTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent GdTe6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Gd–Te bond lengths are 3.15 Å. Te2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing TeK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErS2 by Materials Project

KErS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with six equivalent ErS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.20 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Er–S bond lengths are 2.75 Å. S2- is bonded to three equivalent K1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SK3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHoO2 by Materials Project

KHoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent HoO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.81 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent HoO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Ho–O bond lengths are 2.31 Å. O2- is bonded to three equivalent K1+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing OK3Ho3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdO2 by Materials Project

KGdO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent GdO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.83 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Gd–O bond lengths are 2.36 Å. O2- is bonded to three equivalent K1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OK3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEuO2 by Materials Project

KEuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent EuO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All K–O bond lengths are 2.84 Å. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent EuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Eu–O bond lengths are 2.39 Å. O2- is bonded to three equivalent K1+ and three equivalent Eu3+ atoms to form a mixture of edge and corner-sharing OK3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErO2 by Materials Project

KErO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent ErO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All K–O bond lengths are 2.81 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent ErO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All Er–O bond lengths are 2.30 Å. O2- is bonded to three equivalent K1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OK3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KErTe2 by Materials Project

KErTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Te2- atoms to form distorted KTe6 octahedra that share corners with six equivalent ErTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–Te bond lengths are 3.54 Å. Er3+ is bonded to six equivalent Te2- atoms to form ErTe6 octahedra that share corners with six equivalent KTe6 octahedra, edges with six equivalent KTe6 octahedra, and edges with six equivalent ErTe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Er–Te bond lengths are 3.09 Å. Te2- is bonded to three equivalent K1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing TeK3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KInO2 by Materials Project

KInO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent InO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.75 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All In–O bond lengths are 2.26 Å. O2- is bonded to three equivalent K1+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OK3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEuS2 by Materials Project

KEuS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent S2- atoms to form KS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All K–S bond lengths are 3.27 Å. Eu3+ is bonded to six equivalent S2- atoms to form EuS6 octahedra that share corners with six equivalent KS6 octahedra, edges with six equivalent KS6 octahedra, and edges with six equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Eu–S bond lengths are 2.84 Å. S2- is bonded to three equivalent K1+ and three equivalent Eu3+ atoms to form a mixture of edge and corner-sharing SK3Eu3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4TiO4 by Materials Project

K4TiO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four O2- atoms to form KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.70 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with six KO4 tetrahedra, and edges with three KO4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.80 Å) K–O bond lengths. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with sixteen KO4 tetrahedra. There is two shorter (1.86 Å) and two longer (1.87 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3SnTe3 by Materials Project

K3SnTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.47–4.17 Å. In the second K1+ site, K1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing KTe6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of K–Te bond distances ranging from 3.58–3.76 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–4.00 Å. Sn3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. All Sn–Te bond lengths are 2.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Sn3+ atom. In the third Te2- site, Te2- is bonded to six K1+ and one Sn3+ atom to form distorted edge-sharing TeK6Sn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BiSe3 by Materials Project

K3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.32 Å) and three longer (3.52 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are three shorter (3.56 Å) and three longer (3.57 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.32 Å) and three longer (3.53 Å) K–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six K1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Bi pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZnP2O7 by Materials Project

K2ZnP2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, an edgeedge with one KO8 hexagonal bipyramid, and edges with four equivalent PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.66–2.95 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) K–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent KO8 hexagonal bipyramids and corners with four equivalent PO4 tetrahedra. All Zn–O bond lengths are 1.99 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one PO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Strain-Modified Raman Responses in Monolayer MoS 2 Nanobubbles Resolved at 5 nm

The formation of nanoscale bubbles is an unavoidable consequence during the transfer of two-dimensional materials onto target substrates, driven by van der Waals interactions at the interface. While often viewed as imperfections, these nanoscale bubbles have garnered considerable scientific interest due to the substantial in-plane strain gradients they induce, which in turn give rise to a variety of intriguing optoelectronic effects, particularly in semiconducting transition metal dichalcogenides. Determining and analyzing the strain distribution within nanobubbles at the nanoscale is crucial for advancing our understanding of these underlying strain-induced effects. Here, we present a high-resolution scanning tunneling microscopy-based tip-enhanced Raman spectroscopic investigation of localized nanoscale strain distribution within the nanobubbles formed between monolayer MoS 2 and Au interface. By employing cryogenic temperature (78 K), we successfully differentiate the nanoscale Raman signatures between nanobubble edge and pristine MoS 2 . We verify a maximum tensile strain of ∽1.15–1.34% at the nanobubble edge, which gradually diminishes toward the center, yielding a cross-sectional strain profile consistent with a doughnut-shaped distribution. Furthermore, we report to achieve ∽5 nm spatial resolution in probing such edge-localized strain within the nanobubble. In addition, comparative average strain analysis of such MoS 2 nanobubbles is conducted via geometric mechanistic analysis such as membrane and nonlinear plate theories, providing key insight into the geometric nature near the bubble edge. Our work provide fundamental information about strain-induced nanoscale chemical understanding of 2D materials on the nanometer scale, paving the way for practical applications of nanobubbles in strain-engineered optoelectronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗