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DOE OSTI2020

Materials Data on Te2Mo3WSe6 by Materials Project

MoTe2WSe2(MoSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets 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 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 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoTe2 sheet, Mo+4.67+ 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+4.67+ 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 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

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Materials Data on Te4Mo3WSe4 by Materials Project

(MoTe2)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; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. 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 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ 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 12-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. There are three shorter (2.57 Å) and three longer (2.58 Å) W–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

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Materials Data on Te2Mo3W(Se2S)2 by Materials Project

MoTe2(MoSe2)2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets 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 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 MoTe2 sheet, Mo+4.67+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.70 Å. Te2- is bonded in a 12-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 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

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Materials Data on Te4Mo3W(SeS)2 by Materials Project

(MoTe2)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; two MoTe2 sheets oriented in the (0, 0, 1) direction; and one WS2 sheet oriented in the (0, 0, 1) direction. 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 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In each MoTe2 sheet, Mo+4.67+ 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+4.67+ 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 2.47 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

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Materials Data on Te4Mo3WSe4 by Materials Project

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Materials Data on Te2Mo3W(Se2S)2 by Materials Project

MoTe2(MoSe2)2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets 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 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 MoTe2 sheet, Mo+4.67+ 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+4.67+ atoms. In the WS2 sheet, W2+ 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 W2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.

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Materials Data on Te2Mo3WSe6 by Materials Project

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Materials Data on Te4Mo3WSe4 by Materials Project

WTe2MoTe2(MoSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. 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 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoTe2 sheet, Mo+4.67+ 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 12-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 2.72 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.

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Materials Data on Mo2C5N3O14 by Materials Project

(MoC2NO6)4N2(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules; four carbon dioxide molecules; and two MoC2NO6 sheets oriented in the (0, 0, 1) direction. In each MoC2NO6 sheet, Mo+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N+0.33- is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom.

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Materials Data on VGaMo3S8 by Materials Project

VMo3GaS8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form distorted VS6 octahedra that share corners with three equivalent GaS4 tetrahedra and edges with six equivalent MoS6 octahedra. There are three shorter (2.30 Å) and three longer (2.56 Å) V–S bond lengths. Mo+3.33+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with three equivalent GaS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.35–2.63 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent VS6 octahedra and corners with nine equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are three shorter (2.30 Å) and one longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mo+3.33+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SGaMo3 tetrahedra. In the second S2- site, S2- is bonded to one V3+, two equivalent Mo+3.33+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SVGaMo2 tetrahedra. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.33+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one V3+ and two equivalent Mo+3.33+ atoms.

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Materials Data on Fe4Mo by Materials Project

MoFe4 is alpha Samarium-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mo is bonded to four equivalent Mo and eight equivalent Fe atoms to form MoFe8Mo4 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight equivalent FeFe12 cuboctahedra, edges with twenty-four FeFe8Mo4 cuboctahedra, faces with eight equivalent MoFe8Mo4 cuboctahedra, and faces with ten FeFe8Mo4 cuboctahedra. All Mo–Mo bond lengths are 2.61 Å. All Mo–Fe bond lengths are 2.76 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Mo and eight Fe atoms to form FeFe8Mo4 cuboctahedra that share corners with twelve FeFe8Mo4 cuboctahedra, edges with eight equivalent MoFe8Mo4 cuboctahedra, edges with sixteen FeFe12 cuboctahedra, faces with four equivalent MoFe8Mo4 cuboctahedra, and faces with fourteen FeFe8Mo4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.61 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with four equivalent MoFe8Mo4 cuboctahedra, corners with eight FeFe8Mo4 cuboctahedra, edges with four equivalent MoFe8Mo4 cuboctahedra, edges with twenty FeFe8Mo4 cuboctahedra, a faceface with one MoFe8Mo4 cuboctahedra, and faces with seventeen FeFe8Mo4 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.61 Å) Fe–Fe bond lengths.

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Materials Data on MoIr by Materials Project

IrMo is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with eighteen equivalent MoMo6Ir6 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with twelve equivalent IrMo6Ir6 cuboctahedra, faces with eight equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo6Ir6 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Ir bond lengths are 2.76 Å. Ir is bonded to six equivalent Mo and six equivalent Ir atoms to form IrMo6Ir6 cuboctahedra that share corners with eighteen equivalent IrMo6Ir6 cuboctahedra, edges with six equivalent IrMo6Ir6 cuboctahedra, edges with twelve equivalent MoMo6Ir6 cuboctahedra, faces with eight equivalent IrMo6Ir6 cuboctahedra, and faces with twelve equivalent MoMo6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.79 Å.

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Materials Data on Nb2CrMo2 by Materials Project

NbMoNbCrMo crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four NbCrMo ribbons oriented in the (1, 0, 0) direction and four NbMo ribbons oriented in the (1, 0, 0) direction. In each NbCrMo ribbon, Nb is bonded in a 8-coordinate geometry to two equivalent Cr atoms. Both Nb–Cr bond lengths are 2.66 Å. Mo is bonded in a 2-coordinate geometry to two equivalent Cr atoms. Both Mo–Cr bond lengths are 2.56 Å. Cr is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Mo atoms. In each NbMo ribbon, Nb is bonded in a 10-coordinate geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.82 Å. Mo is bonded in a 8-coordinate geometry to two equivalent Nb atoms.

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Materials Data on Al2CrB2Mo by Materials Project

MoCrAl2B2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two MoCrAl2B2 sheets oriented in the (0, 1, 0) direction. Mo is bonded in a 10-coordinate geometry to four equivalent Al and six B atoms. All Mo–Al bond lengths are 2.69 Å. There are two shorter (2.32 Å) and four longer (2.34 Å) Mo–B bond lengths. Cr is bonded in a 6-coordinate geometry to six B atoms. There are two shorter (2.25 Å) and four longer (2.30 Å) Cr–B bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted single-bond geometry to one B atom. The Al–B bond length is 2.18 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to four equivalent Mo and one B atom. The Al–B bond length is 2.37 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to two equivalent Mo, four equivalent Cr, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.78 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Mo, two equivalent Cr, one Al, and two equivalent B atoms.

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Materials Data on Mo3Pt by Materials Project

PtMo3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mo is bonded to eight equivalent Mo and four equivalent Pt atoms to form MoMo8Pt4 cuboctahedra that share corners with twelve equivalent MoMo8Pt4 cuboctahedra, edges with eight equivalent PtMo12 cuboctahedra, edges with sixteen equivalent MoMo8Pt4 cuboctahedra, faces with four equivalent PtMo12 cuboctahedra, and faces with fourteen equivalent MoMo8Pt4 cuboctahedra. All Mo–Mo bond lengths are 2.81 Å. All Mo–Pt bond lengths are 2.81 Å. Pt is bonded to twelve equivalent Mo atoms to form PtMo12 cuboctahedra that share corners with twelve equivalent PtMo12 cuboctahedra, edges with twenty-four equivalent MoMo8Pt4 cuboctahedra, faces with six equivalent PtMo12 cuboctahedra, and faces with twelve equivalent MoMo8Pt4 cuboctahedra.

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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.

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Materials Data on Li2MoO4 by Materials Project

Li2MoO4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom.

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Materials Data on LiMg4Al(MoO4)6 by Materials Project

LiMg4Al(MoO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.25 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–59°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Mo–O bond distances ranging from 1.77–1.86 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–64°. There are a spread of Mo–O bond distances ranging from 1.74–1.88 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five MgO6 octahedra and a cornercorner with one AlO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–62°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Mo6+, and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mo6+, and one Al3+ atom.

36 MATERIALS SCIENCE↗