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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Te4P2O13 by Materials Project

Te4P2O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.14 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.79 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.45 Å. In the fourth Te4+ site, Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.94 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3P2O11 by Materials Project

P2Te3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.55 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.92–2.20 Å. In the third Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.21 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Te4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2(PO4)3 by Materials Project

Te2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. P+4.67+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.13 Å) and three longer (2.19 Å) Te–O bond lengths. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Te–O bond lengths are 2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.67+ and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P+4.67+ and one Te5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePO5 by Materials Project

PTeO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Te–O bond distances ranging from 1.97–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2PO7 by Materials Project

PTe2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one PTe2O7 sheet oriented in the (1, 0, 0) direction. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TeO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to five O2- atoms to form TeO5 square pyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. In the second Te5+ site, Te5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.16 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P4+ and one Te5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P4+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2P2O9 by Materials Project

Te2P2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 TeO5 square pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TeO5 square pyramids. All P–O bond lengths are 1.56 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.93–2.24 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form TeO5 square pyramids that share a cornercorner with one TeO5 square pyramid and corners with four PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.94–2.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom.

36 MATERIALS SCIENCE↗