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Materials Data on Ho2Si4Mo3 by Materials Project

Ho2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded to seven Si4- atoms to form distorted HoSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent HoSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent HoSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent HoSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ho–Si bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent HoSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent HoSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.66–2.70 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent HoSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent HoSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent HoSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

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Materials Data on Er2Si4Mo3 by Materials Project

Er2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Er3+ is bonded to seven Si4- atoms to form distorted ErSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent ErSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent ErSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent ErSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Er–Si bond distances ranging from 2.79–3.02 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent ErSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent ErSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.64–2.69 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent ErSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent ErSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent ErSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Er3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Er3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

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Materials Data on Mn20(MoC2)3 by Materials Project

Mn20(MoC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve equivalent Mn atoms. All Mo–Mn bond lengths are 2.53 Å. In the second Mo site, Mo is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mo–Mn bond lengths are 2.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing MnMoC3 tetrahedra. All Mn–C bond lengths are 2.09 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mo and two equivalent C atoms. Both Mn–C bond lengths are 2.09 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.

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Materials Data on Ta10Si2MoSe8 by Materials Project

Ta10MoSi2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Si and three Se atoms. Both Ta–Si bond lengths are 2.55 Å. There are one shorter (2.65 Å) and two longer (2.70 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.91 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.66 Å) and two longer (2.71 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.76 Å. There are a spread of Ta–Se bond distances ranging from 2.63–2.82 Å. In the fourth Ta site, Ta is bonded in a 7-coordinate geometry to two equivalent Mo, two equivalent Si, and three Se atoms. Both Ta–Mo bond lengths are 2.89 Å. Both Ta–Si bond lengths are 2.56 Å. There are one shorter (2.55 Å) and two longer (2.69 Å) Ta–Se bond lengths. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to one Si and four Se atoms. The Ta–Si bond length is 2.78 Å. There are two shorter (2.64 Å) and two longer (2.72 Å) Ta–Se bond lengths. Mo is bonded to eight Ta, two equivalent Si, and two equivalent Se atoms to form face-sharing MoTa8Si2Se2 cuboctahedra. Both Mo–Si bond lengths are 2.72 Å. Both Mo–Se bond lengths are 2.74 Å. Si is bonded in a 9-coordinate geometry to eight Ta and one Mo atom. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms. In the second Se site, Se is bonded in a distorted T-shaped geometry to three Ta atoms. In the third Se site, Se is bonded in a 6-coordinate geometry to six Ta atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Ta and one Mo atom.

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Materials Data on Zr3Fe8Mo by Materials Project

Zr3MoFe8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr and twelve Fe atoms. All Zr–Zr bond lengths are 3.04 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, one Mo, and twelve Fe atoms. The Zr–Mo bond length is 2.95 Å. There are a spread of Zr–Fe bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent Mo and twelve Fe atoms. All Zr–Mo bond lengths are 2.99 Å. There are a spread of Zr–Fe bond distances ranging from 2.80–2.90 Å. Mo is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Mo–Fe bond distances ranging from 2.86–2.88 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Fe6Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Mo, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5Fe6Mo cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Mo, and six Fe atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr3Fe6Mo3 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Fe6Mo2 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Fe6Mo2 cuboctahedra.

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Materials Data on Dy2Si4Mo3 by Materials Project

Dy2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded to seven Si4- atoms to form distorted DySi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent DySi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent DySi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent DySi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Dy–Si bond distances ranging from 2.81–3.04 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent DySi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent DySi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.65–2.70 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent DySi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent DySi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent DySi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Dy3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

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Materials Data on Mg14MoC by Materials Project

Mg14MoC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are four shorter (3.14 Å) and six longer (3.28 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mo and one C atom. There are one shorter (3.05 Å) and one longer (3.22 Å) Mg–Mo bond lengths. The Mg–C bond length is 2.34 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.18 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg, one Mo, and one C atom. The Mg–Mo bond length is 2.86 Å. The Mg–C bond length is 2.29 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Mo atom. The Mg–Mo bond length is 2.82 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and one Mo atom. The Mg–Mo bond length is 3.02 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, an edgeedge with one CMg6 pentagonal pyramid, and faces with two equivalent CMg6 pentagonal pyramids. C is bonded to six Mg atoms to form distorted CMg6 pentagonal pyramids that share an edgeedge with one MoMg12 cuboctahedra and faces with two equivalent MoMg12 cuboctahedra.

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Materials Data on Na(Mo2O3)2 by Materials Project

NaMo4O6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 3.05 Å. There are two inequivalent Mo+2.75+ sites. In the first Mo+2.75+ site, Mo+2.75+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Mo–O bond lengths. In the second Mo+2.75+ site, Mo+2.75+ is bonded to five O2- atoms to form edge-sharing MoO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.15 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.75+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Mo+2.75+ atoms.

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Materials Data on K(MoS)9 by Materials Project

K(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) K–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.49–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one K and four Mo atoms.

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Materials Data on Tm2Si4Mo3 by Materials Project

Tm2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to seven Si4- atoms to form distorted TmSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent TmSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent TmSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent TmSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tm–Si bond distances ranging from 2.78–3.01 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent TmSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent TmSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.64–2.68 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent TmSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent TmSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent TmSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å.

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Materials Data on CsMg6Mo by Materials Project

CsMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Mo atoms to form a mixture of distorted face and corner-sharing CsMg10Mo2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.27–3.42 Å. Both Cs–Mo bond lengths are 3.67 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Cs, seven Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.38 Å. Both Mg–Mo bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and ten Mg atoms. There are four shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Cs, six Mg, and one Mo atom. Both Mg–Mg bond lengths are 3.29 Å. The Mg–Mo bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.41 Å. Mo is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms.

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Materials Data on Sc3(Ge2Mo)2 by Materials Project

Sc3(MoGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. Both Sc–Mo bond lengths are 3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.58–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. There are one shorter (3.16 Å) and one longer (3.34 Å) Sc–Mo bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.61–2.80 Å. Mo is bonded in a 6-coordinate geometry to three Sc and seven Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Mo, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mo, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Sc and four equivalent Mo atoms.

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Materials Data on NaMg6Mo by Materials Project

NaMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgNa2Mg8Mo2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent MgNa2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.13–3.30 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Mo atoms to form distorted MgNa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Mo2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgNa2Mg8Mo2 cuboctahedra. There are two shorter (3.09 Å) and six longer (3.12 Å) Mg–Mg bond lengths. There are one shorter (3.13 Å) and one longer (3.15 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. There are two shorter (2.87 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with eight equivalent MgNa2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with four equivalent MgNa2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on SmFe10Mo2N by Materials Project

SmMo2Fe10N crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. In the second Sm site, Sm is bonded in a distorted linear geometry to four equivalent Fe and two equivalent N atoms. All Sm–Fe bond lengths are 2.89 Å. Both Sm–N bond lengths are 2.25 Å. Mo is bonded in a 12-coordinate geometry to one Mo and ten Fe atoms. The Mo–Mo bond length is 2.69 Å. There are a spread of Mo–Fe bond distances ranging from 2.50–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–N bond length is 1.98 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Mo, two equivalent Fe, and one N atom. Both Fe–Fe bond lengths are 2.36 Å. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to one Sm, one Mo, and four Fe atoms. There are one shorter (2.27 Å) and two longer (2.37 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mo and five Fe atoms. The Fe–Fe bond length is 2.24 Å. N is bonded to two equivalent Sm and four Fe atoms to form corner-sharing NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on BaMg6Mo by Materials Project

BaMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Mo2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.52 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Mo atoms to form MgBa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Mo2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.25 Å. There are one shorter (3.37 Å) and one longer (3.40 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mg bond lengths are 2.85 Å. Both Mg–Mo bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.95 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Mo2 cuboctahedra.

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DOE OSTI2020

Materials Data on Mg6FeMo by Materials Project

Mg6MoFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Mo, and two equivalent Fe atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Mo2 cuboctahedra, corners with ten equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.01 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Mo bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and two equivalent Fe atoms. Both Mg–Mo bond lengths are 2.95 Å. Both Mg–Fe bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.92 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to ten Mg and two equivalent Fe atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. Both Mo–Fe bond lengths are 2.96 Å. Fe is bonded to ten Mg and two equivalent Mo atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Mo2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Si4Mo3 by Materials Project

Pu2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu3+ is bonded to seven Si4- atoms to form distorted PuSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent PuSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent PuSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Pu–Si bond distances ranging from 2.76–2.91 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent PuSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent PuSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Si bond distances ranging from 2.64–2.66 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent PuSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent PuSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent PuSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Mo–Si bond distances ranging from 2.53–2.58 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6NiMo9 by Materials Project

Mo9NiSi6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Mo+2.44+ sites. In the first Mo+2.44+ site, Mo+2.44+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with fifteen equivalent MoSi6 pentagonal pyramids, corners with two equivalent MoSi4 tetrahedra, corners with two equivalent NiSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, an edgeedge with one MoSi4 tetrahedra, an edgeedge with one NiSi4 tetrahedra, and faces with seven equivalent MoSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.54–2.90 Å. In the second Mo+2.44+ site, Mo+2.44+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent NiSi4 tetrahedra. All Mo–Si bond lengths are 2.56 Å. Ni2+ is bonded to four equivalent Si4- atoms to form distorted NiSi4 tetrahedra that share corners with sixteen equivalent MoSi6 pentagonal pyramids, edges with eight equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Ni–Si bond lengths are 2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to nine Mo+2.44+ and one Ni2+ atom. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Mo+2.44+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗