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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V3Cu by Materials Project

V3Cu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cu atoms. All V–V bond lengths are 2.57 Å. All V–Cu bond lengths are 2.57 Å. In the second V site, V is bonded in a 8-coordinate geometry to eight equivalent V and six equivalent Cu atoms. All V–Cu bond lengths are 2.96 Å. Cu is bonded in a distorted body-centered cubic geometry to fourteen V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cu(PO4)4 by Materials Project

V3Cu(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.95–2.14 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four equivalent VO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.96–2.13 Å. Cu1+ is bonded in a distorted see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.65 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with two equivalent VO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+3.67+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V+3.67+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3Cu by Materials Project

V3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to eight V and four equivalent Cu atoms to form VV8Cu4 cuboctahedra that share corners with twelve equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra. There are four shorter (2.61 Å) and four longer (2.68 Å) V–V bond lengths. All V–Cu bond lengths are 2.68 Å. In the second V site, V is bonded to eight equivalent V and four equivalent Cu atoms to form distorted VV8Cu4 cuboctahedra that share corners with four equivalent VV8Cu4 cuboctahedra, corners with eight equivalent CuV12 cuboctahedra, edges with twenty-four VV8Cu4 cuboctahedra, faces with six equivalent CuV12 cuboctahedra, and faces with twelve VV8Cu4 cuboctahedra. All V–Cu bond lengths are 2.61 Å. Cu is bonded to twelve V atoms to form CuV12 cuboctahedra that share corners with four equivalent CuV12 cuboctahedra, corners with eight equivalent VV8Cu4 cuboctahedra, edges with eight equivalent CuV12 cuboctahedra, edges with sixteen equivalent VV8Cu4 cuboctahedra, faces with four equivalent CuV12 cuboctahedra, and faces with fourteen VV8Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗