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DOE OSTI2020

Materials Data on Ho4CdIr by Materials Project

Ho4IrCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Ho–Ir bond lengths are 2.82 Å. All Ho–Cd bond lengths are 3.42 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent Cd atoms. Both Ho–Ir bond lengths are 2.80 Å. Both Ho–Cd bond lengths are 3.48 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Cd atoms. Both Ho–Ir bond lengths are 3.47 Å. Both Ho–Cd bond lengths are 3.25 Å. Ir is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CdNi by Materials Project

Ce4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Ce–Ni bond lengths are 2.84 Å. All Ce–Cd bond lengths are 3.43 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 2.81 Å. Both Ce–Cd bond lengths are 3.46 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Ce–Ni bond lengths are 3.49 Å. Both Ce–Cd bond lengths are 3.30 Å. Ni is bonded in a 6-coordinate geometry to nine Ce atoms. Cd is bonded to nine Ce and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdCe9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdPd by Materials Project

Y4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Y–Pd bond lengths are 2.89 Å. All Y–Cd bond lengths are 3.39 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 2.88 Å. Both Y–Cd bond lengths are 3.54 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Y–Pd bond lengths are 3.57 Å. Both Y–Cd bond lengths are 3.29 Å. Pd is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiBrO2 by Materials Project

CdBiO2Br crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Cd–O bond lengths are 2.29 Å. All Cd–Br bond lengths are 3.38 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.60 Å. O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OCd2Bi2 tetrahedra. Br1- is bonded in a 8-coordinate geometry to four equivalent Cd2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdBiIO2 by Materials Project

CdBiO2I crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Cd–O bond lengths are 2.31 Å. All Cd–I bond lengths are 3.49 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–I bond lengths are 3.73 Å. O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 tetrahedra. I1- is bonded in a 8-coordinate geometry to four equivalent Cd2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Cd2Pt)4 by Materials Project

Ca3(PtCd2)4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted single-bond geometry to five Pt and eight Cd atoms. There are one shorter (2.90 Å) and four longer (3.48 Å) Ca–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.29 Å) Ca–Cd bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ca and eight Cd atoms to form distorted PtCa4Cd8 cuboctahedra that share corners with four equivalent PtCa4Cd8 cuboctahedra, edges with two equivalent PtCa6 octahedra, and faces with eight equivalent PtCa4Cd8 cuboctahedra. There are four shorter (2.80 Å) and four longer (3.02 Å) Pt–Cd bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.85 Å. In the third Pt site, Pt is bonded to six equivalent Ca atoms to form edge-sharing PtCa6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Pt atoms. In the second Cd site, Cd is bonded in a 7-coordinate geometry to three equivalent Ca and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl3Cd(SiO4)3 by Materials Project

RbCdAl3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Rb–O bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.53 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.17 Å) Cd–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interaction of methanol with a layered α-Sn(IV) phosphate on its surface: A solid-state NMR study

Here, a layered crystalline phosphate, α-Sn(HPO 4 ) 2 ·H 2 O, treated with CD 3 OD was characterized by the 31 P, 119 Sn, 1 H and 2 H solid-state NMR techniques. The 2 H solid-echo MAS NMR spectra of the product have unexpectedly revealed deuterated hydronium ions on the surface of this material instead of intercalated methanol. According to the 13 C NMR and GC–MS studies, these ions are formed by water molecules following a dehydration of the methanol-d 4 to yield deuterated dimethyl ether.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

Differential electron scattering cross sections for the first optically forbidden and resonance transitions in Mg II, Zn II and Cd II

Differential electron scattering cross sections have been measured for dipole-forbidden and resonance transitions in Mg II, Zn II and Cd II in the angular range theta = 4-17 deg at 50 eV. These provide the first recorded angular distributions for an optically forbidden transition. It is found that while the cross section for excitation of the 4s (2)S-3d(9)4s(2) (2)D transition in Zn II is small, those for the 3s (2)S-3d (2)D, 4s (2)S (unresolved lines) in Mg II, and the 5s (2)S-4d(9)5s(2) D in Cd II are comparable in magnitude with the cross sections for resonance excitation. In addition, for Cd II it is found that the allowed and forbidden transitions have very similar angular distributions, and it is proposed that excitation to the 2D state may be dominated by a virtual 'double-dipole' transition via the 2P state. Also, the total excitation cross section of the resonance 2P state in Cd II is a factor of four higher than that predicted by the Gaunt factor approximation, suggesting that the accepted value for the oscillator strength may be too low.

Williams, I. D.↗
DOE OSTI2020

Materials Data on Cd6Sb5 by Materials Project

(Cd2Sb)3(Sb)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional and consists of three Sb ribbons oriented in the (0, 0, 1) direction and one Cd2Sb framework. In each Sb ribbon, Sb+2.40- is bonded in a linear geometry to two equivalent Sb+2.40- atoms. There are one shorter (2.49 Å) and one longer (2.64 Å) Sb–Sb bond lengths. In the Cd2Sb framework, Cd2+ is bonded in a 2-coordinate geometry to one Cd2+ and two equivalent Sb+2.40- atoms. The Cd–Cd bond length is 2.73 Å. There are one shorter (2.78 Å) and one longer (3.05 Å) Cd–Sb bond lengths. Sb+2.40- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(PO5)4 by Materials Project

Cd5(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O 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 2.24–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.28–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with five PO4 tetrahedra, and edges with two CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Cd–O bond distances ranging from 2.26–2.36 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven CdO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the second O site, O is bonded in a bent 120 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 single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd4P6H10(ClO8)3 by Materials Project

Na3Cd4P6H10(O8Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.93 Å) and one longer (3.08 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. The Na–Cl bond length is 2.93 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.44 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.08–2.27 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.19–2.27 Å. The Cd–Cl bond length is 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.27–2.75 Å. The Cd–Cl bond length is 2.53 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.74 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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 (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cd2+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Cd2+, and one Cl1- atom. The O–Cl bond length is 1.63 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one O2- atom. The O–O bond length is 1.56 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cd2+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to two Na1+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Cd2Si3O13 by Materials Project

Nd3Cd2Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.68 Å. Cd is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.40 Å) and three longer (2.51 Å) Cd–O bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Nd atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Nd, two equivalent Cd, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one Si atom.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Statolith formation in Cnidaria: effects of cadmium on Aurelia statoliths

Statolith formation in Cnidaria was reviewed with an emphasis on Aurelia statoliths. The review provides information on the chemical composition, mechanisms of initiation of mineralization, and effects of environmental factors on Cnidarian statolith formation. Environmental factors discussed included modified sea water ingredients, X-irradiation, clinostat rotation, and petroleum oil ingredients. A detailed account of the effects of cadmium on mineralization and demineralization of Aurelia statoliths is given. Cadmium at dosages of 2 to 4 micromoles significantly reduces statolith numbers in developing ephyrae. At a dosage of 3 micromoles, cadmium accelerates statolith loss in unfed ephyrae studied at 4 and 8 days following ephyrae release from strobilae. Cadmium, therefore, is shown to reduce statolith numbers in developing ephyrae and to cause greater reduction of statolith numbers in unfed ephyrae after 4 and 8 days than occurred in controls. Supplementation of Cd(2+)-containing artificial sea water (ASW) with calcium (3X and 5X ASW calcium content) results in higher numbers of statoliths at day 4 as compared with cadmium-treated ephyrae. At 8 days only the 5X calcium supplemented ASW is effective in enhancing statolith numbers in Cd(2+)-treated ephyrae. These results suggest that cadmium competes in some manner with calcium at the mineralizing sites of Aurelia.

NASA Discipline Number 40-10↗
DOE OSTI2020

Materials Data on TiCdO3 by Materials Project

CdTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form distorted TiO6 octahedra that share corners with nine equivalent CdO6 pentagonal pyramids, edges with three equivalent TiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. Cd2+ is bonded to six equivalent O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with nine equivalent TiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are three shorter (2.25 Å) and three longer (2.45 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCoO3 by Materials Project

CdCoO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) Co–O bond length. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.20 Å) and three longer (2.48 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Co4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5Bi6(Cl3O2)4 by Materials Project

Cd5Bi6(O2Cl3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Cd–O bond lengths are 2.33 Å. There are two shorter (3.10 Å) and two longer (3.17 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Cd–Cl bond distances ranging from 2.57–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cd–Cl bond distances ranging from 2.60–2.78 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.29 Å) and two longer (2.30 Å) Bi–O bond lengths. The Bi–Cl bond length is 3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent Cl1- atoms. All Bi–O bond lengths are 2.30 Å. Both Bi–Cl bond lengths are 3.13 Å. O2- is bonded to one Cd2+ and three Bi3+ atoms to form a mixture of edge and corner-sharing OCdBi3 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a T-shaped geometry to three Cd2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effect of Natural Organic Matter on the Fate of Cadmium During Microbial Ferrihydrite Reduction

Natural organic matter (NOM) is known to affect the microbial reduction and transformation of ferrihydrite, but its implication toward cadmium (Cd) associated with ferrihydrite is not well-known. In this work, we investigated how Cd is redistributed when ferrihydrite undergoes microbial reduction in the presence of NOM. Incubation with Geobacter sulfurreducens showed that both the rate and the extent of reduction of Cd-loaded ferrihydrite were enhanced by increasing concentrations of NOM (i.e., C/Fe ratio). Furthermore, without NOM, only 3–4% of Fe(III) was reduced, but around 61% of preadsorbed Cd was released into solution due to ferrihydrite transformation to lepidocrocite. At high C/Fe ratio (1.6), more than 35% of Fe(III) was reduced, as NOM can facilitate bioreduction by working as an electron shuttle and decreased aggregate size, but only a negligible amount of Cd was released into solution, thus decreasing Cd toxicity and prolonging microbial Fe(III) reduction. No ferrihydrite transformation was observed at high C/Fe ratios using Mössbauer spectroscopy and X-ray diffraction, and X-ray absorption spectroscopy indicated the proportion of Cd-OM bond increased after microbial reduction. This study shows that the presence of NOM leads to less mobilization of Cd under reducing condition possibly by inhibiting ferrihydrite transformation and recapturing Cd through Cd-OM bond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗