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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VNi3(PO4)4 by Materials Project

VNi3(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of V–O bond distances ranging from 1.79–2.01 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent VO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.23 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 1.99–2.15 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 corners with three NiO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra, corners with two equivalent VO6 pentagonal pyramids, and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Ni+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ni+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi3 by Materials Project

Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Ni atoms to form VNi12 cuboctahedra that share corners with four equivalent VNi12 cuboctahedra, corners with eight equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen equivalent NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and eight longer (2.52 Å) V–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VNi12 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with four equivalent VNi12 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent V and eight equivalent Ni atoms to form NiV4Ni8 cuboctahedra that share corners with four equivalent NiV4Ni8 cuboctahedra, corners with eight equivalent VNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with six equivalent VNi12 cuboctahedra, and faces with twelve NiV4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi3 by Materials Project

Ni3V is beta Cu3Ti-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V is bonded to four equivalent V and eight equivalent Ni atoms to form VV4Ni8 cuboctahedra that share corners with four equivalent VV4Ni8 cuboctahedra, corners with eight equivalent NiNi12 cuboctahedra, edges with twenty-four NiV4Ni8 cuboctahedra, faces with eight equivalent VV4Ni8 cuboctahedra, and faces with ten NiV4Ni8 cuboctahedra. All V–V bond lengths are 2.52 Å. All V–Ni bond lengths are 2.53 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent V and eight Ni atoms to form NiV4Ni8 cuboctahedra that share corners with twelve equivalent NiV4Ni8 cuboctahedra, edges with eight equivalent VV4Ni8 cuboctahedra, edges with sixteen NiV4Ni8 cuboctahedra, faces with four equivalent VV4Ni8 cuboctahedra, and faces with fourteen NiV4Ni8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with four equivalent NiNi12 cuboctahedra, corners with eight equivalent VV4Ni8 cuboctahedra, edges with eight equivalent VV4Ni8 cuboctahedra, edges with sixteen equivalent NiV4Ni8 cuboctahedra, faces with two equivalent VV4Ni8 cuboctahedra, and faces with sixteen NiV4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNi3 by Materials Project

Ni3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded to six equivalent V and six equivalent Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiNi12 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve equivalent NiV3Ni9 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. In the second V site, V is bonded to six equivalent V and six Ni atoms to form VV6Ni6 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with eleven NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni13 cuboctahedra. All V–V bond lengths are 2.51 Å. All V–Ni bond lengths are 2.51 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with twelve NiV3Ni9 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with twelve NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six equivalent VV6Ni6 cuboctahedra, corners with six equivalent NiNi12 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with eighteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to three equivalent V and nine Ni atoms to form NiV3Ni9 cuboctahedra that share corners with seventeen NiV3Ni13 cuboctahedra, edges with six equivalent VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni13 cuboctahedra, faces with six equivalent VV6Ni6 cuboctahedra, and faces with fifteen NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded to sixteen Ni atoms to form NiNi16 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with sixteen NiV3Ni9 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with eighteen NiV3Ni9 cuboctahedra, and faces with thirty-four NiV3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with six VV6Ni6 cuboctahedra, corners with eleven NiNi12 cuboctahedra, edges with six VV6Ni6 cuboctahedra, edges with sixteen NiV3Ni9 cuboctahedra, and faces with twenty-one NiV3Ni9 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the sixth Ni site, Ni is bonded to three equivalent V and thirteen Ni atoms to form NiV3Ni13 cuboctahedra that share corners with five equivalent VV6Ni6 cuboctahedra, corners with seventeen NiV3Ni9 cuboctahedra, edges with four equivalent VV6Ni6 cuboctahedra, edges with twenty NiV3Ni9 cuboctahedra, faces with nine equivalent VV6Ni6 cuboctahedra, and faces with twenty-five NiNi12 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.51–5.03 Å.

36 MATERIALS SCIENCE↗