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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.11 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.88–3.20 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–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 Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP2H5O8 by Materials Project

TlP2H5O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.94 Å) and two longer (3.00 Å) Tl–O bond lengths. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.90–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.14 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.18 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP2HO7 by Materials Project

TlP2HO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.22–2.35 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 equivalent TlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP(HO2)2 by Materials Project

TlH2PO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.26 Å. 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 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗