Materials Data on NiPO4 by Materials Project

Abstract

NiPO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Ni–O bond length. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fourth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.84–1.86 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.83–1.85 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 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 four NiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni3+ and one P5+ atom.