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DOE OSTI2020

Materials Data on Te6MoW3Se2 by Materials Project

(WTe2)3MoSe2 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 and three WTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3MoWSe by Materials Project

(WTe2)2MoTe2MoSe2 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 two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.59 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W2+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoW3S2 by Materials Project

(WTe2)3MoS2 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 three WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3Se4 by Materials Project

(WTe2)2WSe2MoSe2 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 WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.58 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.72 Å) and three longer (2.73 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3W2S by Materials Project

(WTe2)3WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction and three WTe2 sheets oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoW3Se2 by Materials Project

(WTe2)2MoTe2WSe2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.73 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoW3S2 by Materials Project

(WTe2)2MoTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.73 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeW2Se2S by Materials Project

WTe2(WSe2)2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; two WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ 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 W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W2SeS by Materials Project

(WTe2)2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WSe2 sheet, W4+ 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 W4+ atoms. In each WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo(WSe2)3 by Materials Project

WTe2(WSe2)2MoSe2 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; two WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ 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 Mo6+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeW2Se2S by Materials Project

WTe2(WSe2)2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; two WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

(WTe2)2MoSe2WS2 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 WS2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ 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 Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2W2SeS by Materials Project

(WTe2)2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WSe2 sheet, W4+ 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 W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeW2Se3 by Materials Project

WTe2(WSe2)3 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three WSe2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeW2Se3 by Materials Project

WTe2(WSe2)3 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of three WSe2 sheets oriented in the (0, 0, 1) direction and one WTe2 sheet oriented in the (0, 0, 1) direction. In each WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(Se2S)2 by Materials Project

WTe2(WSe2)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 WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ 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 Mo6+ atoms. In each WSe2 sheet, W+3.33+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six 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. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeW2Se2S by Materials Project

WTe2(WSe2)2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; two WSe2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ 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 3-coordinate geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In each WSe2 sheet, W4+ 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 W4+ atoms. In the WTe2 sheet, W4+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

(WTe2)2WSe2MoS2 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 WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W+3.33+ 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 W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗