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16 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MgSn sheets oriented in the (0, 0, 1) direction. In one of the MgSn sheets, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sn atoms to form distorted MgSn3 cuboctahedra that share corners with twelve MgSn3 cuboctahedra and a faceface with one MgSn6 cuboctahedra. All Mg–Sn bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to six Sn atoms to form distorted MgSn6 cuboctahedra that share corners with six equivalent MgSn3 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and a faceface with one MgSn3 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.19 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In one of the MgSn sheets, Mg is bonded to three equivalent Sn atoms to form distorted corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgSn sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.05–3.20 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.10–3.19 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Sn atoms. There are two shorter (3.12 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn(BO3)2 by Materials Project

MgSn(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one B3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. There are two shorter (3.18 Å) and six longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with fourteen SnMg6 cuboctahedra, corners with eighteen MgSn8 cuboctahedra, edges with five MgSn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with eight MgSn8 cuboctahedra. There are two shorter (3.25 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sn bond distances ranging from 3.26–3.32 Å. In the third Mg site, Mg is bonded to two equivalent Mg and six Sn atoms to form distorted MgMg2Sn6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with three SnMg6 cuboctahedra, edges with seven MgSn8 cuboctahedra, and faces with six MgSn8 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with four equivalent MgMg2Sn6 cuboctahedra, corners with fourteen SnMg8 cuboctahedra, edges with six equivalent MgMg4Sn8 cuboctahedra, edges with seven SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with ten SnMg8 cuboctahedra, corners with twelve MgMg4Sn8 cuboctahedra, edges with two equivalent MgMg2Sn6 cuboctahedra, edges with nine SnMg8 cuboctahedra, and faces with four SnMg8 cuboctahedra. In the third Sn site, Sn is bonded to eight Mg atoms to form distorted SnMg8 cuboctahedra that share corners with eight MgMg4Sn8 cuboctahedra, corners with eight SnMg8 cuboctahedra, edges with two MgMg4Sn8 cuboctahedra, edges with ten SnMg8 cuboctahedra, and faces with six SnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Sn atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.40 Å. There are two shorter (3.11 Å) and four longer (3.36 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.24 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Sn atoms. All Mg–Sn bond lengths are 3.03 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Sn atoms to form distorted MgMg5Sn7 cuboctahedra that share corners with nine equivalent MgMg5Sn7 cuboctahedra, corners with nine equivalent SnMg8Sn4 cuboctahedra, edges with eight SnMg7Sn5 cuboctahedra, edges with ten MgMg5Sn7 cuboctahedra, faces with nine MgMg5Sn7 cuboctahedra, and faces with eleven SnMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.24–3.28 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with eighteen SnMg7Sn5 cuboctahedra, edges with four equivalent SnMg8Sn4 cuboctahedra, edges with fourteen MgMg5Sn7 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.23–3.29 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg and four Sn atoms to form distorted SnMg8Sn4 cuboctahedra that share corners with eighteen equivalent MgMg5Sn7 cuboctahedra, edges with four equivalent MgMg4Sn8 cuboctahedra, edges with fourteen SnMg7Sn5 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg8Sn4 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra. There are two shorter (3.24 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg7Sn5 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgSn8 cuboctahedra. All Mg–Sn bond lengths are 3.21 Å. Sn is bonded to eight equivalent Mg atoms to form a mixture of distorted corner, edge, and face-sharing SnMg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Mg–Sn bond lengths are 3.17 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.09–3.25 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.12–3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.16–3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.03–3.20 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to six equivalent Sn atoms. All Mg–Sn bond lengths are 3.14 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.07–3.11 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and eight Sn atoms. Both Mg–Mg bond lengths are 3.24 Å. There are four shorter (3.15 Å) and four longer (3.35 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.09 Å) and two longer (3.10 Å) Mg–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four Mg atoms to form distorted corner-sharing SnMg4 tetrahedra. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Mg atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form a mixture of edge and corner-sharing MgSn6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sn bond lengths are 3.00 Å. Sn is bonded to six equivalent Mg atoms to form a mixture of edge and corner-sharing SnMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.05–3.33 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Mg–Sn bond distances ranging from 3.06–3.29 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn by Materials Project

MgSn is alpha-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Sn bond lengths. Sn is bonded in a 6-coordinate geometry to six equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metal Sulfide Ion Exchangers: High Acid Stability of Na 2 x Mg 2 y – x Sn 4– y S 8 (NMS) and Topotactic Conversion to 2D Solid Acids with Semiconducting Character

Metal sulfide ion exchange materials (MSIEs) are of interest for nuclear waste remediation applications. Here, we report the high stability of two structurally related metal sulfide ion exchange materials, Na 2x Mg 2y–x Sn 4–y S 8 (Mg-NMS) and Na 2 SnS 3 (Na-NMS), in strongly acid media, in addition to the preparation of Na 2x Ni 2y–x Sn 4–y S 8 (Ni-NMS). Their formation progress during synthesis is studied with in-situ methods, with the target phases appearing in <15 min, reaction completion in <12 h, and high yields (75–80%). Upon contact with nitric or hydrochloric acid, these materials topotactically exchange Na + for H + , proceeding in a stepwise protonation pathway for Na 5.33 Sn 2.67 S 8 . Na-NMS is stable in 2 M HNO 3 and Mg-NMS is stable in 4 M HNO 3 for up to 4 h, while both NMS materials are stable in 6 M HCl for up to 4 days. However, the treatment of Mg-NMS and Na-NMS with 2–6 M H 2 SO 4 reveals a much slower protonation process since after 4 h of contact both NMS and HMS are present in the solution. The resultant protonated materials, H 2x Mg 2y–x Sn 4–y S 8 and H 4x [(H y Na y–1 ) 1.33x Sn 4––1.33x ]S 8 , are themselves solid acids and readily react with and intercalate a variety of organic amines, where the band gap of the resultant adduct is influenced by amine choice and can be tuned within the range of 1.88(5)–2.27(5) eV. The work function energy values for all materials were extracted from photoemission yield spectroscopy in air (PYSA) measurements and range from 5.47 (2) to 5.76 (2) eV, and the relative band alignments of the materials are discussed. DFT calculations suggest that the electronic structure of Na 2 MgSn 3 S 8 and H 2 MgSn 3 S 8 makes them indirect gap semiconductors with multi-valley band edges, with carriers confined to the [MgSn 3 S 8 ] 2– layers. Light electron effective masses indicate high electron mobilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗