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Materials Data on Ti2AlMo by Materials Project

Ti2MoAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Al atoms. All Ti–Mo bond lengths are 2.75 Å. All Ti–Al bond lengths are 2.75 Å. Mo is bonded in a distorted body-centered cubic geometry to eight equivalent Ti and six equivalent Al atoms. All Mo–Al bond lengths are 3.18 Å. Al is bonded in a 8-coordinate geometry to eight equivalent Ti and six equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaMoN by Materials Project

Mo(Ta)N crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one Mo(Ta)N sheet oriented in the (0, 0, 1) direction. Ta is bonded to five equivalent N atoms to form a mixture of distorted edge and corner-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. Mo is bonded in a single-bond geometry to one N atom. The Mo–N bond length is 2.19 Å. N is bonded to five equivalent Ta and one Mo atom to form a mixture of edge and corner-sharing NTa5Mo octahedra. The corner-sharing octahedral tilt angles are 17°.

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Materials Data on K3Mo by Materials Project

K3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent K and four equivalent Mo atoms. All K–K bond lengths are 4.04 Å. All K–Mo bond lengths are 4.04 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Mo atoms to form KK8Mo4 cuboctahedra that share corners with four equivalent KK8Mo4 cuboctahedra, corners with eight equivalent MoK12 cuboctahedra, edges with eight equivalent KK8Mo4 cuboctahedra, faces with four equivalent KK8Mo4 cuboctahedra, and faces with six equivalent MoK12 cuboctahedra. All K–Mo bond lengths are 4.27 Å. Mo is bonded to twelve K atoms to form distorted MoK12 cuboctahedra that share corners with four equivalent MoK12 cuboctahedra, corners with eight equivalent KK8Mo4 cuboctahedra, edges with eight equivalent MoK12 cuboctahedra, faces with four equivalent MoK12 cuboctahedra, and faces with six equivalent KK8Mo4 cuboctahedra.

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Materials Data on Rb3Mo by Materials Project

Rb3Mo is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent Rb and four equivalent Mo atoms. All Rb–Rb bond lengths are 4.30 Å. All Rb–Mo bond lengths are 4.30 Å. In the second Rb site, Rb is bonded to eight equivalent Rb and four equivalent Mo atoms to form a mixture of distorted face, edge, and corner-sharing RbRb8Mo4 cuboctahedra. All Rb–Mo bond lengths are 4.55 Å. Mo is bonded in a distorted body-centered cubic geometry to twelve Rb atoms.

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Materials Data on CeSi2Mo2C by Materials Project

CeMo2Si2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted linear geometry to eight equivalent Si4- and two equivalent C4- atoms. All Ce–Si bond lengths are 3.21 Å. Both Ce–C bond lengths are 2.68 Å. Mo+4.50+ is bonded to four equivalent Si4- and two equivalent C4- atoms to form a mixture of distorted corner, edge, and face-sharing MoSi4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–Si bond lengths are 2.59 Å. Both Mo–C bond lengths are 2.11 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Mo+4.50+, and one Si4- atom. The Si–Si bond length is 2.35 Å. C4- is bonded to two equivalent Ce3+ and four equivalent Mo+4.50+ atoms to form corner-sharing CCe2Mo4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Te2Mo2SeS by Materials Project

(MoTe2)2MoSe2MoS2 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 two MoTe2 sheets 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 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate 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 the MoSe2 sheet, Mo4+ 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 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. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.71 Å. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Te2Mo2SeS by Materials Project

(MoTe2)2MoSe2MoS2 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 two MoTe2 sheets 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 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the MoSe2 sheet, Mo4+ 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 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. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.71 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. All Te–Mo bond lengths are 2.72 Å.

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Materials Data on K4Na4Mo5(WO8)3 by Materials Project

K4Na4Mo5(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.89 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.87 Å. There are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the second W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the third W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.95 Å) and one longer (1.97 Å) W–O bond length. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.02–2.10 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+3.33+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4Mo2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded to four equivalent K1+, one W+3.33+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+3.33+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4Mo2 octahedra, and faces with eight OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms.

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Materials Data on VReMo2 by Materials Project

VMo2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VMo2Re ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.54 Å. Mo is bonded in a linear geometry to one V and one Re atom. The Mo–Re bond length is 2.26 Å. Re is bonded in a linear geometry to two equivalent Mo atoms.

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Materials Data on K4Mo2S4ClO20 by Materials Project

K4Mo2S4O20Cl crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.75–3.19 Å. Mo is bonded in a distorted rectangular see-saw-like geometry to four equivalent O and one Cl atom. All Mo–O bond lengths are 2.04 Å. The Mo–Cl bond length is 2.95 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.45 Å) and two longer (1.56 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Mo, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. Cl is bonded in a linear geometry to two equivalent Mo atoms.

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Materials Data on HfGeMo by Materials Project

HfMoGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Ge atoms. There are two shorter (2.99 Å) and two longer (3.13 Å) Hf–Mo bond lengths. There are a spread of Hf–Ge bond distances ranging from 2.77–2.94 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.57–2.72 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.

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Materials Data on UMo by Materials Project

U(Mo) crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four U(Mo) ribbons oriented in the (1, 0, 0) direction. U is bonded in a 2-coordinate geometry to two equivalent Mo atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) U–Mo bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent U atoms.

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Materials Data on Ho5(MoO6)2 by Materials Project

Ho5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, an edgeedge with one HoO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ho–O bond distances ranging from 2.29–2.41 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share corners with two equivalent HoO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six HoO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ho–O bond distances ranging from 2.30–2.47 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight HoO7 pentagonal bipyramids, and edges with two equivalent HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.28 Å) and four longer (2.34 Å) Ho–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent HoO6 octahedra, corners with two equivalent HoO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four HoO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OHo3Mo tetrahedra. In the second O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ho3+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on VReMo by Materials Project

VMoRe is beta Np-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two VMoRe sheets oriented in the (0, 1, 0) direction. V is bonded in a 4-coordinate geometry to two equivalent Mo and two equivalent Re atoms. Both V–Mo bond lengths are 2.65 Å. Both V–Re bond lengths are 2.60 Å. Mo is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Re atoms. Both Mo–Re bond lengths are 2.73 Å. Re is bonded in a 4-coordinate geometry to two equivalent V and two equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on FeMoP by Materials Project

FeMoP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent P atoms. There are a spread of Mo–Fe bond distances ranging from 2.70–2.79 Å. There are a spread of Mo–P bond distances ranging from 2.44–2.60 Å. Fe is bonded to six equivalent Mo and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeMo6P4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.27 Å) Fe–P bond lengths. P is bonded in a 9-coordinate geometry to five equivalent Mo and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Er5(MoO6)2 by Materials Project

Er5(MoO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, an edgeedge with one ErO6 octahedra, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Er–O bond distances ranging from 2.28–2.39 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO6 octahedra, corners with two equivalent MoO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent MoO6 octahedra, and edges with six ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Er–O bond distances ranging from 2.29–2.45 Å. In the third Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight ErO7 pentagonal bipyramids, and edges with two equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.26 Å) and four longer (2.34 Å) Er–O bond lengths. Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ErO6 octahedra, corners with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent MoO6 octahedra, and edges with four ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–O bond distances ranging from 1.96–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Er3+ and one Mo+4.50+ atom to form a mixture of distorted corner and edge-sharing OEr3Mo tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Er3+ and two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Mo+4.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on La12Ga23MoO56 by Materials Project

La12MoGa23O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.36–2.92 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.90 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.95 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.93 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the tenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.94 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.90 Å. In the twelfth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.97 Å. Mo is bonded to six O atoms to form MoO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) Mo–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There is two shorter (1.86 Å) and two longer (1.91 Å) Ga–O bond length. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the fourteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one MoO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.06 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are five shorter (2.03 Å) and one longer (2.04 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the second O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the third O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the fourth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the ninth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twelfth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two La and two Ga atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-first O site, O is bonded in a 2-coordinate geometry to two La and two Ga atoms. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one La, one Mo, and one Ga atom. In the forty-third O site, O is bonded in a 3-coordinat

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbMo2W by Materials Project

NbWMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbWMo2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mo atoms. Both Nb–Mo bond lengths are 2.30 Å. W is bonded in a linear geometry to two equivalent Mo atoms. Both W–Mo bond lengths are 2.30 Å. Mo is bonded in a linear geometry to one Nb and one W atom.

36 MATERIALS SCIENCE↗