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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(PO3)2 by Materials Project

Cd(PO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.21–2.50 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 three equivalent CdO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 pentagonal pyramids and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PO3)2 by Materials Project

Cd(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.47 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 three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PO3)2 by Materials Project

Cd(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.32 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 three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PO5)2 by Materials Project

Cd(PO3)2(O2)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Cd(PO3)2 framework. In the Cd(PO3)2 framework, Cd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Cd–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCd(PO3)3 by Materials Project

CsCd(PO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.63 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.35 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 two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗