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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaPO5 by Materials Project

TaOPO4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.83–2.22 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaPO5 by Materials Project

TaOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.91–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(P2O7)8 by Materials Project

Ta7(P2O7)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ta+4.57+ sites. In the first Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.03 Å. In the second Ta+4.57+ site, Ta+4.57+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In the third Ta+4.57+ site, Ta+4.57+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ta–O bond lengths are 2.00 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 TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There is three shorter (1.52 Å) and one longer (1.59 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 three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta+4.57+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ta+4.57+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9PO25 by Materials Project

Ta9PO25 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.94 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.85–2.25 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, a cornercorner with one PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Ta–O bond distances ranging from 1.84–2.25 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. All P–O bond lengths are 1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta(PO4)2 by Materials Project

Ta(PO4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–26°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is one shorter (1.50 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ta and one P atom. In the fourth O site, O is bonded in a linear geometry to one Ta and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a linear geometry to one Ta and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaP2O7 by Materials Project

TaP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ta–O bond lengths are 2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There is three shorter (1.52 Å) and one longer (1.60 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ta4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9P2O25 by Materials Project

Ta9P2O25 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta+4.44+ sites. In the first Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.95 Å) and four longer (2.03 Å) Ta–O bond length. In the second Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Ta–O bond distances ranging from 1.85–2.30 Å. In the third Ta+4.44+ site, Ta+4.44+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Ta–O bond distances ranging from 1.86–2.32 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All P–O bond lengths are 1.96 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta+4.44+ and two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. There is one shorter (1.85 Å) and one longer (2.03 Å) O–Ta bond length. In the third O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta+4.44+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. The O–Ta bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta+4.44+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta+4.44+ atoms.

36 MATERIALS SCIENCE↗