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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaAsO4 by Materials Project

TaAsO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.19 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAsO4 by Materials Project

TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAsO4 by Materials Project

TaAsO4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ta–O bond distances ranging from 1.92–2.08 Å. As3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.85 Å) and two longer (2.16 Å) As–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaAsO5 by Materials Project

TaAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.92–2.14 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of As–O bond distances ranging from 1.64–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta9As2O25 by Materials Project

Ta9As2O25 crystallizes in the tetragonal I4/m 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 octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.02 Å) Ta–O bond lengths. 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 0–29°. There are a spread of Ta–O bond distances ranging from 1.86–2.34 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, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ta–O bond distances ranging from 1.87–2.33 Å. As+2.50+ is bonded to four equivalent O2- atoms to form distorted AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent As+2.50+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There is one shorter (1.86 Å) and one longer (2.02 Å) O–Ta bond length. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms.

36 MATERIALS SCIENCE↗