DOE OSTI2020
NiP2TeO9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.01–2.14 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two TeO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ni–O bond distances ranging from 2.00–2.14 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and an edgeedge with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.68 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.84–2.00 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. The O–P bond length is 1.50 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–Ni bond length is 2.01 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. The O–P bond length is 1.50 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one P5+ atom. The O–P bond length is 1.51 Å. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Te4+ atom. The O–Te bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.63 Å. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.97 Å. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. The O–Te bond length is 2.00 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.56 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–Te bond length is 1.94 Å. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-seventh O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.68 Å. In the twenty-eighth O2- site, O2- is bonded in an L-shaped geometry to one P5+ and one Te4+ atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. The O–Te bond length is 1.99 Å. In the thirtieth O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. The O–P bond length is 1.55 Å. In the thirty-first O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one P5+ and one Te4+ atom.