Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mo”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y2(Mo2O7)3 by Materials Project

Y2(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.79 Å. In the second Y3+ site, Y3+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.07–2.83 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Mo–O bond distances ranging from 1.83–2.06 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There is four shorter (1.93 Å) and two longer (1.94 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of Mo–O bond distances ranging from 1.80–2.19 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Mo–O bond distances ranging from 1.92–1.97 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Mo–O bond distances ranging from 1.83–2.07 Å. In the sixth Mo6+ site, Mo6+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There is two shorter (1.89 Å) and four longer (2.02 Å) Mo–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Y3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo6+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two equivalent Mo6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4(Mo2O7)3 by Materials Project

Y4(Mo2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.06–2.80 Å. In the third Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with four equivalent YO8 hexagonal bipyramids and edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.55 Å. In the fourth Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six MoO6 octahedra. There are a spread of Y–O bond distances ranging from 2.18–2.59 Å. There are six inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Mo–O bond distances ranging from 1.92–2.08 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.98 Å) and four longer (2.00 Å) Mo–O bond length. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–47°. There is two shorter (1.93 Å) and four longer (2.02 Å) Mo–O bond length. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with six YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There is four shorter (1.99 Å) and two longer (2.00 Å) Mo–O bond length. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Mo–O bond distances ranging from 1.94–2.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Y3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Mo5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Mo5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Mo5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Mo5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMo3O8 by Materials Project

ScMo3O8 is beta Vanadium nitride-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent MoO6 octahedra and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are three shorter (2.13 Å) and three longer (2.14 Å) Sc–O bond lengths. Mo+4.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ScO6 octahedra, an edgeedge with one ScO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mo–O bond distances ranging from 2.01–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc2+ and two equivalent Mo+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3O8 by Materials Project

Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (0, 0, 1) direction. Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.95–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4Mo2WSe2 by Materials Project

(MoTe2)2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoTe2 sheets oriented in the (0, 0, 1) direction and one WSe2 sheet oriented in the (0, 0, 1) direction. In each MoTe2 sheet, Mo+4.50+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.50+ atoms. All Te–Mo bond lengths are 2.72 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. All Te–Mo bond lengths are 2.72 Å. In the WSe2 sheet, W3+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.58 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo2WSe4 by Materials Project

MoTe2WSe2MoSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoTe2 sheet, Mo+4.50+ 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 Mo+4.50+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo2W(SeS)2 by Materials Project

MoTe2MoSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoTe2 sheet, Mo+4.50+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. There are three shorter (2.70 Å) and three longer (2.71 Å) Mo–Te bond lengths. Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–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 W3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2W(Se2S)2 by Materials Project

WSe2MoSe2MoS2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.50+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WSe2 sheet, W3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2W(SeS2)2 by Materials Project

MoSe2WS2MoS2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.50+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2W(SeS2)2 by Materials Project

MoSe2WS2MoS2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.50+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2W(SeS2)2 by Materials Project

MoSe2WS2MoS2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.50+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the MoSe2 sheet, Mo+4.50+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.50+ atoms. In the WS2 sheet, W3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3W(SeS)4 by Materials Project

(MoSe2)2WS2MoS2 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; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3W(SeS)4 by Materials Project

WSe2MoSe2(MoS2)2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3W(Se2S)2 by Materials Project

WTe2(MoSe2)2MoS2 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; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ 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 Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.71 Å) and three longer (2.72 Å) W–Te bond lengths. Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3W(SeS)4 by Materials Project

(MoSe2)2WS2MoS2 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; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.53 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WS2 sheet, W2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.43 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3W(SeS2)2 by Materials Project

WTe2MoSe2(MoS2)2 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; one MoSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.45 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–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 W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo3W(Se2S)2 by Materials Project

WTe2(MoSe2)2MoS2 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; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ 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 Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–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 W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3W(Se3S)2 by Materials Project

WSe2(MoSe2)2MoS2 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; two MoSe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗