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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3(PO4)2 by Materials Project

Cd3(PO4)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.29 Å) and two longer (2.64 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.69 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 one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent 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 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fifth 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 Cd3(PO4)2 by Materials Project

Cd3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.82 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.58 Å. In the third Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.32 Å. In the fourth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.19–2.34 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.58 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.71 Å. In the seventh Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.77 Å. In the eighth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.75 Å. In the ninth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.69 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO5 trigonal bipyramids. All P–O bond lengths are 1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO5 trigonal bipyramid. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(P3O14)2 by Materials Project

(Cd(PO4)2)3(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Cd(PO4)2 framework. In the Cd(PO4)2 framework, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four O atoms to form CdO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.18 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.81 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. There are twelve 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 distorted bent 150 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cd 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 bent 150 degrees geometry to one Cd and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.24 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗