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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tl(TeMo)3 by Materials Project

(MoTe)3Tl crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two thallium molecules and one MoTe ribbon oriented in the (0, 0, 1) direction. In the MoTe ribbon, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 4-coordinate geometry to four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(TeMo)3 by Materials Project

(MoTe)3In crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two indium molecules and one MoTe ribbon oriented in the (0, 1, 0) direction. In the MoTe ribbon, there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.66–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(TeMo)6 by Materials Project

AgMo6Te6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one AgMo6Te6 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the second Mo site, Mo is bonded in a 11-coordinate geometry to six Mo, one Ag, and four Te atoms. There are one shorter (2.66 Å) and two longer (2.78 Å) Mo–Mo bond lengths. The Mo–Ag bond length is 3.26 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.80–2.87 Å. Ag is bonded in a 8-coordinate geometry to two equivalent Mo and six Te atoms. There are two shorter (2.90 Å) and four longer (3.13 Å) Ag–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Mo atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to four Mo and two equivalent Ag atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to four Mo and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(TeMo)3 by Materials Project

Rb(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are three shorter (3.76 Å) and six longer (3.81 Å) Rb–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(TeMo)3 by Materials Project

Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.40 Å) and three longer (3.69 Å) Na–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. Te is bonded in a 7-coordinate geometry to three equivalent Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction and one MoTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction and two MoTe2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction and two MoTe2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction and two MoTe2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeMoS by Materials Project

MoTe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction and two MoTe2 sheets oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In each MoTe2 sheet, Mo4+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(TeMo)3 by Materials Project

Na(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Te atoms. All Na–Te bond lengths are 3.09 Å. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.66 Å) and four longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. Te is bonded in a distorted single-bond geometry to one Na and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on KIn(TeMo)6 by Materials Project

KIn(MoTe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine Te atoms. There are a spread of K–Te bond distances ranging from 3.62–3.84 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are two shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.68 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.82–2.90 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. All Mo–Mo bond lengths are 2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. The Mo–Mo bond length is 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.90 Å. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Te bond distances ranging from 2.84–2.90 Å. In is bonded in a 1-coordinate geometry to one Te atom. The In–Te bond length is 3.47 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Te site, Te is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms. In the fifth Te site, Te is bonded in a 7-coordinate geometry to two equivalent K, four Mo, and one In atom. In the sixth Te site, Te is bonded in a 6-coordinate geometry to two equivalent K and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Materials Data on TeMo by Materials Project

MoTe is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo2+ is bonded to six equivalent Te2- atoms to form a mixture of face, edge, and corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mo–Te bond lengths are 2.85 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RbIn(TeMo)6 by Materials Project

RbIn(MoTe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Rb is bonded in a trigonal planar geometry to three Te atoms. There are one shorter (3.46 Å) and two longer (3.47 Å) Rb–Te bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.77 Å. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.68 Å) and four longer (2.77 Å) Mo–Mo bond lengths. There are a spread of Mo–Te bond distances ranging from 2.80–2.89 Å. In the third Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. All Mo–Mo bond lengths are 2.77 Å. There are a spread of Mo–Te bond distances ranging from 2.80–2.89 Å. In the fourth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Mo–Mo bond lengths. There are one shorter (2.83 Å) and three longer (2.87 Å) Mo–Te bond lengths. In the fifth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. The Mo–Mo bond length is 2.66 Å. There are one shorter (2.84 Å) and three longer (2.87 Å) Mo–Te bond lengths. In the sixth Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are one shorter (2.83 Å) and three longer (2.87 Å) Mo–Te bond lengths. In is bonded in a trigonal planar geometry to three Te atoms. There are a spread of In–Te bond distances ranging from 3.36–3.38 Å. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the third Te site, Te is bonded in a 1-coordinate geometry to one Rb and four Mo atoms. In the fourth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Te site, Te is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiIn(TeMo)6 by Materials Project

LiIn(MoTe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Te atoms. All Li–Te bond lengths are 3.02 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.78 Å. There are a spread of Mo–Te bond distances ranging from 2.84–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Te bond distances ranging from 2.81–2.90 Å. In is bonded in a trigonal planar geometry to three equivalent Te atoms. All In–Te bond lengths are 3.13 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Li and four Mo atoms. In the second Te site, Te is bonded in a 1-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(TeMo)3 by Materials Project

K(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are six shorter (3.71 Å) and three longer (3.72 Å) K–Te bond lengths. Mo is bonded in a 10-coordinate geometry to six equivalent Mo and four equivalent Te atoms. There are two shorter (2.67 Å) and four longer (2.78 Å) Mo–Mo bond lengths. There are two shorter (2.84 Å) and two longer (2.89 Å) Mo–Te bond lengths. Te is bonded in a 7-coordinate geometry to three equivalent K and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(TeMo)6 by Materials Project

BaMo6Te6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Te atoms. There are six shorter (3.58 Å) and three longer (3.73 Å) Ba–Te bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. There are a spread of Mo–Mo bond distances ranging from 2.68–2.79 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to six Mo and four Te atoms. Both Mo–Mo bond lengths are 2.66 Å. There are a spread of Mo–Te bond distances ranging from 2.83–2.90 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to two equivalent Ba and four Mo atoms. In the second Te site, Te is bonded in a 5-coordinate geometry to one Ba and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Foundations for high-order, conservative cut-cell methods: Stable discretizations on degenerate meshes

Cut-cell methods for unsteady flow problems can greatly simplify the grid generation process and allow for high-fidelity simulations on complex geometries. However, cut-cell methods have been limited to low orders of accuracy. This is driven, largely, by the variety of procedures typically introduced to evaluate derivatives in a stable manner near the highly irregular embedded geometry. Here, a completely new approach, termed TEMO (truncation error matching and optimization), is taken to solve this problem. The approach is based on two simple and intuitive design principles. These principles directly allow for the construction of stable 8th To the best of the authors' knowledge, these are the highest orders ever achieved for a cut-cell discretization by a significant margin. This is done for both explicit and compact finite differences and is accomplished without any geometric transformations or artificial stabilization procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗