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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(PO5)2 by Materials Project

Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd(PO5)2 sheet oriented in the (-1, 0, 2) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd 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 single-bond geometry to one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd 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 V2Cd(PO5)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Cd(PO5)2 by Materials Project

V2Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.21 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.37 Å. Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.34 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Cd2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2(HO2)4 by Materials Project

Cd(H2PO4)2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of thirty-six hydrogen molecules and six CdP2HO8 clusters. In each CdP2HO8 cluster, Cd2+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Cd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to five O2- atoms to form corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.73 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) O–O bond length. 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 distorted single-bond geometry to one P5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one O2- atom.

36 MATERIALS SCIENCE↗