Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Mo”

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

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

At least 1,333 records · Page 74
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb2MoS by Materials Project

MoSb2S crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.86 Å) and one longer (2.90 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. In the third Mo6+ site, Mo6+ is bonded in a 3-coordinate geometry to three Sb2- and three S2- atoms. There are two shorter (2.85 Å) and one longer (2.89 Å) Mo–Sb bond lengths. There are two shorter (2.38 Å) and one longer (2.40 Å) Mo–S bond lengths. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.87–3.23 Å. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are two shorter (3.23 Å) and two longer (3.36 Å) Sb–Sb bond lengths. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.91–3.35 Å. In the fourth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Mo6+ and five Sb2- atoms. The Sb–Sb bond length is 2.88 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three Sb2- atoms. There are one shorter (2.91 Å) and one longer (2.94 Å) Sb–Sb bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnMo3 by Materials Project

Mo3Sn crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Sn atoms. Both Mo–Mo bond lengths are 2.56 Å. All Mo–Sn bond lengths are 2.87 Å. Sn is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing SnMo12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMo3 by Materials Project

ZrMo3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Mo atoms to form a mixture of edge and face-sharing ZrMo12 cuboctahedra. All Zr–Mo bond lengths are 2.91 Å. Mo is bonded in a 6-coordinate geometry to four equivalent Zr and two equivalent Mo atoms. Both Mo–Mo bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(MoSe)3 by Materials Project

(MoSe)3Tl crystallizes in the hexagonal P6_3/m space group. The structure is one-dimensional and consists of two ramor molecules and one MoSe ribbon oriented in the (0, 0, 1) direction. In the MoSe ribbon, Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. Se is bonded in a 4-coordinate geometry to four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeMo3 by Materials Project

Mo3Ge crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo and four equivalent Ge atoms. Both Mo–Mo bond lengths are 2.49 Å. All Mo–Ge bond lengths are 2.78 Å. Ge is bonded to twelve equivalent Mo atoms to form a mixture of face and edge-sharing GeMo12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Mo3O8 by Materials Project

Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo+3.33+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.06–2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with three equivalent FeO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There is one shorter (1.93 Å) and three longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent FeO4 trigonal pyramids, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (1.98 Å) and three longer (2.24 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo+3.33+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo+3.33+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo+3.33+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te10Mo3I10 by Materials Project

Mo3Te10I10 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo3Te10I10 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the second Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.87 Å. The Mo–I bond length is 2.92 Å. In the third Mo6+ site, Mo6+ is bonded in a 7-coordinate geometry to six Te+0.80- and one I1- atom. There are a spread of Mo–Te bond distances ranging from 2.69–2.88 Å. The Mo–I bond length is 2.92 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to three Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.75–3.79 Å. In the second Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.75 Å. There are a spread of Te–I bond distances ranging from 3.27–4.36 Å. In the third Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to two Mo6+, one Te+0.80-, and one I1- atom. The Te–I bond length is 3.98 Å. In the fourth Te+0.80- site, Te+0.80- is bonded in a 7-coordinate geometry to two Mo6+, one Te+0.80-, and four I1- atoms. The Te–Te bond length is 2.76 Å. There are a spread of Te–I bond distances ranging from 3.28–4.21 Å. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to two Mo6+, one Te+0.80-, and two I1- atoms. There are one shorter (3.95 Å) and one longer (4.19 Å) Te–I bond lengths. In the sixth Te+0.80- site, Te+0.80- is bonded in a 8-coordinate geometry to two Mo6+, one Te+0.80-, and five I1- atoms. The Te–Te bond length is 2.74 Å. There are a spread of Te–I bond distances ranging from 3.34–4.56 Å. In the seventh Te+0.80- site, Te+0.80- is bonded in a 6-coordinate geometry to two Mo6+, one Te+0.80-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.96–4.20 Å. In the eighth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.02 Å. In the ninth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.04 Å. In the tenth Te+0.80- site, Te+0.80- is bonded in a 4-coordinate geometry to one Mo6+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.82–3.04 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Mo6+ and three Te+0.80- atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to two Te+0.80- atoms. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to one Mo6+ and five Te+0.80- atoms. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to four Te+0.80- atoms. In the ninth I1- site, I1- is bonded in a distorted single-bond geometry to three Te+0.80- atoms. In the tenth I1- site, I1- is bonded in a 8-coordinate geometry to three Te+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo3N by Materials Project

Fe3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are four shorter (2.72 Å) and two longer (2.73 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Mo and six equivalent Fe atoms to form FeFe6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent FeFe6Mo6 cuboctahedra. All Fe–Fe bond lengths are 2.35 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to six equivalent Mo and six Fe atoms. All Fe–Fe bond lengths are 2.40 Å. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent FeFe6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMo6Cl13 by Materials Project

NaMo6Cl13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.73–3.46 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.47–2.60 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.44–2.50 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.45–2.50 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form a mixture of corner and edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.48–2.60 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to one Na1+ and two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Na1+ and one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(TeMo)3 by Materials Project

Rb(MoTe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine equivalent Te atoms. There are three shorter (3.76 Å) and six longer (3.81 Å) Rb–Te bond lengths. 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 (2.78 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 7-coordinate geometry to three equivalent Rb and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8Cu3Mo2 by Materials Project

Mo2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Mo is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All Mo–Cu bond lengths are 2.78 Å. There are a spread of Mo–Ga bond distances ranging from 2.58–2.63 Å. Cu is bonded in a distorted q6 geometry to two equivalent Mo and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Mo, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo, three equivalent Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Mo3C by Materials Project

Ni3Mo3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent C atoms. There are a spread of Mo–Ni bond distances ranging from 2.64–2.73 Å. Both Mo–C bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.61 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent CMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. C is bonded to six equivalent Mo atoms to form CMo6 octahedra that share corners with six equivalent CMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3Mo3N by Materials Project

Ni3Mo3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo is bonded in a 2-coordinate geometry to six Ni and two equivalent N atoms. There are a spread of Mo–Ni bond distances ranging from 2.61–2.71 Å. Both Mo–N bond lengths are 2.14 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six equivalent Mo and six Ni atoms. There are three shorter (2.40 Å) and three longer (2.65 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six equivalent Mo and six equivalent Ni atoms to form NiNi6Mo6 cuboctahedra that share edges with six equivalent NMo6 octahedra and faces with six equivalent NiNi6Mo6 cuboctahedra. N is bonded to six equivalent Mo atoms to form NMo6 octahedra that share corners with six equivalent NMo6 octahedra and edges with six equivalent NiNi6Mo6 cuboctahedra. The corner-sharing octahedral tilt angles are 49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3S7Cl4 by Materials Project

Mo3S7Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Mo3S7Cl4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form distorted face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.50 Å. There are one shorter (2.45 Å) and one longer (2.50 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form a mixture of distorted edge and face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.51 Å. There are one shorter (2.50 Å) and one longer (2.59 Å) Mo–Cl bond lengths. In the third Mo6+ site, Mo6+ is bonded to five S2- and two Cl1- atoms to form a mixture of distorted edge and face-sharing MoS5Cl2 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.36–2.51 Å. There are one shorter (2.52 Å) and one longer (2.58 Å) Mo–Cl bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one Cl1- atom. The S–S bond length is 2.02 Å. The S–Cl bond length is 3.32 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one Cl1- atom. The S–S bond length is 2.03 Å. The S–Cl bond length is 3.22 Å. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to two Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to two Mo6+, one S2-, and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.24–3.37 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo6+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ and three S2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and one S2- atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Mo6+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoPNCl6O by Materials Project

MoPNOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MoPNOCl6 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. The Mo–O bond length is 2.50 Å. There are a spread of Mo–Cl bond distances ranging from 2.32–2.35 Å. In the second Mo6+ site, Mo6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted MoN2Cl3O octahedra that share corners with two equivalent MoN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There is one shorter (1.70 Å) and one longer (2.14 Å) Mo–N bond length. The Mo–O bond length is 2.55 Å. There are two shorter (2.32 Å) and one longer (2.34 Å) Mo–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 38°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one MoN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 26°. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 2.00 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5(B12Mo5)2 by Materials Project

U5(Mo5B12)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent U+3.20+ sites. In the first U+3.20+ site, U+3.20+ is bonded in a 11-coordinate geometry to fourteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.61–2.84 Å. In the second U+3.20+ site, U+3.20+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.63–2.92 Å. In the third U+3.20+ site, U+3.20+ is bonded in a 8-coordinate geometry to thirteen B+1.50- atoms. There are a spread of U–B bond distances ranging from 2.72–3.19 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.34 Å. In the second Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.27–2.32 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.26–2.61 Å. In the fourth Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.26–2.37 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 8-coordinate geometry to eight B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.28–2.37 Å. In the sixth Mo2+ site, Mo2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are four shorter (2.38 Å) and two longer (2.41 Å) Mo–B bond lengths. There are fourteen inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, four Mo2+, and three B+1.50- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. Both B–B bond lengths are 1.89 Å. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three equivalent U+3.20+, three equivalent Mo2+, and three B+1.50- atoms. There is two shorter (1.82 Å) and one longer (1.83 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the fifth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. The B–B bond length is 1.80 Å. In the sixth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent U+3.20+, four Mo2+, and three B+1.50- atoms. There is two shorter (1.84 Å) and one longer (1.91 Å) B–B bond length. In the seventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.82 Å. In the eighth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. In the ninth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three U+3.20+, three Mo2+, and three B+1.50- atoms. In the tenth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two U+3.20+, five Mo2+, and two equivalent B+1.50- atoms. In the eleventh B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent U+3.20+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.77 Å. In the twelfth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to three equivalent U+3.20+, three equivalent Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.83 Å. In the thirteenth B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent U+3.20+, two equivalent Mo2+, and three B+1.50- atoms. Both B–B bond lengths are 1.78 Å. In the fourteenth B+1.50- site, B+1.50- is bonded in a 2-coordinate geometry to two equivalent U+3.20+, four equivalent Mo2+, and two equivalent B+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnMo3 by Materials Project

Mo3Zn 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 Zn atoms to form distorted MoZn4Mo8 cuboctahedra that share corners with twelve equivalent MoZn4Mo8 cuboctahedra, edges with eight equivalent ZnMo12 cuboctahedra, edges with sixteen equivalent MoZn4Mo8 cuboctahedra, faces with four equivalent ZnMo12 cuboctahedra, and faces with fourteen equivalent MoZn4Mo8 cuboctahedra. All Mo–Mo bond lengths are 2.79 Å. All Mo–Zn bond lengths are 2.79 Å. Zn is bonded to twelve equivalent Mo atoms to form ZnMo12 cuboctahedra that share corners with twelve equivalent ZnMo12 cuboctahedra, edges with twenty-four equivalent MoZn4Mo8 cuboctahedra, faces with six equivalent ZnMo12 cuboctahedra, and faces with twelve equivalent MoZn4Mo8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgMo3Se4 by Materials Project

MgMo3Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–3.26 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form distorted MgSe6 octahedra that share corners with eight MoSe5 square pyramids, edges with four MoSe5 square pyramids, and faces with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–3.15 Å. There are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.88 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Mo–Se bond distances ranging from 2.58–2.76 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three equivalent MgSe6 octahedra, corners with four MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MgSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.59–2.86 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one MgSe6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.59–2.77 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and three Mo2+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mg2+ and four Mo2+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo2+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Mg2+ and four Mo2+ atoms.

36 MATERIALS SCIENCE↗