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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdP2(HO)4 by Materials Project

CdP2(HO)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CdP2(HO)4 sheets oriented in the (1, 0, 0) direction. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six equivalent PH2O2 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.38 Å. P1+ is bonded to two H1+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 36–56°. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2H6O7 by Materials Project

CdP2H6O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five PHO3 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to one H+0.33+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 44°. The P–H bond length is 1.40 Å. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.33+ site, H+0.33+ is bonded in a distorted 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 fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one P5+, and one H+0.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H+0.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H+0.33+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ 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↗
DOE OSTI2020

Materials Data on CdP2(HO2)4 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 CdPHO3 by Materials Project

CdPHO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with six equivalent PHO3 tetrahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cd–O bond distances ranging from 2.28–2.40 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 36–66°. The P–H bond length is 1.41 Å. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP2(H4O5)2 by Materials Project

CdP2(H4O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗