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DOE OSTI2020

Materials Data on RbCd6C12BrO26 by Materials Project

RbCd6C12O24BrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one RbCd6C12O24Br framework. In the RbCd6C12O24Br framework, Rb1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.15 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.98 Å. In the third Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.97 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.34–2.44 Å. The Cd–Br bond length is 2.97 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. The Cd–Br bond length is 2.98 Å. There are eleven inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the seventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the ninth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–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+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.27 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.22 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–Br bond length is 3.23 Å. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+, one C+3.33+, and one Br1- atom. The O–C bond length is 1.28 Å. The O–Br bond length is 3.23 Å. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. The O–C bond length is 1.25 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. Br1- is bonded in a distorted octahedral geometry to six Cd2+ and twelve O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCd3 by Materials Project

Cd3Al is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Al atoms to form CdAl4Cd8 cuboctahedra that share corners with twelve equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Cd–Cd bond lengths. All Cd–Al bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Al atoms to form CdAl4Cd8 cuboctahedra that share corners with four equivalent CdAl4Cd8 cuboctahedra, corners with eight equivalent AlCd12 cuboctahedra, edges with twenty-four CdAl4Cd8 cuboctahedra, faces with six equivalent AlCd12 cuboctahedra, and faces with twelve CdAl4Cd8 cuboctahedra. All Cd–Al bond lengths are 3.10 Å. Al is bonded to twelve Cd atoms to form AlCd12 cuboctahedra that share corners with four equivalent AlCd12 cuboctahedra, corners with eight equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen equivalent CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3B by Materials Project

Cd3B is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent B atoms to form CdCd8B4 cuboctahedra that share corners with twelve equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.02 Å) Cd–Cd bond lengths. All Cd–B bond lengths are 3.02 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent B atoms to form distorted CdCd8B4 cuboctahedra that share corners with four equivalent CdCd8B4 cuboctahedra, corners with eight equivalent BCd12 cuboctahedra, edges with twenty-four CdCd8B4 cuboctahedra, faces with six equivalent BCd12 cuboctahedra, and faces with twelve CdCd8B4 cuboctahedra. All Cd–B bond lengths are 2.90 Å. B is bonded to twelve Cd atoms to form distorted BCd12 cuboctahedra that share corners with four equivalent BCd12 cuboctahedra, corners with eight equivalent CdCd8B4 cuboctahedra, edges with eight equivalent BCd12 cuboctahedra, edges with sixteen equivalent CdCd8B4 cuboctahedra, faces with four equivalent BCd12 cuboctahedra, and faces with fourteen CdCd8B4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Te by Materials Project

Cd3Te is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Te atoms to form distorted CdCd8Te4 cuboctahedra that share corners with twelve equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent CdCd8Te4 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with ten equivalent CdCd8Te4 cuboctahedra. There are four shorter (3.20 Å) and four longer (3.41 Å) Cd–Cd bond lengths. All Cd–Te bond lengths are 3.41 Å. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to eight equivalent Cd and four equivalent Te atoms. All Cd–Te bond lengths are 3.20 Å. Te is bonded to twelve Cd atoms to form TeCd12 cuboctahedra that share corners with four equivalent TeCd12 cuboctahedra, edges with eight equivalent TeCd12 cuboctahedra, edges with sixteen equivalent CdCd8Te4 cuboctahedra, faces with four equivalent TeCd12 cuboctahedra, and faces with eight equivalent CdCd8Te4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Bi by Materials Project

Cd3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Bi atoms to form distorted CdCd8Bi4 cuboctahedra that share corners with twelve equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.36 Å) Cd–Cd bond lengths. All Cd–Bi bond lengths are 3.30 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Bi atoms to form CdCd8Bi4 cuboctahedra that share corners with four equivalent CdCd8Bi4 cuboctahedra, corners with eight equivalent BiCd12 cuboctahedra, edges with twenty-four CdCd8Bi4 cuboctahedra, faces with six equivalent BiCd12 cuboctahedra, and faces with twelve CdCd8Bi4 cuboctahedra. All Cd–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Cd atoms to form BiCd12 cuboctahedra that share corners with four equivalent BiCd12 cuboctahedra, corners with eight equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen equivalent CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cd by Materials Project

Mg2Cd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg8Cd4 cuboctahedra, edges with eight equivalent CdMg9Cd3 cuboctahedra, edges with ten MgMg8Cd4 cuboctahedra, faces with eight equivalent CdMg9Cd3 cuboctahedra, and faces with twelve MgMg8Cd4 cuboctahedra. Both Mg–Mg bond lengths are 3.17 Å. All Mg–Cd bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with eighteen equivalent CdMg9Cd3 cuboctahedra, edges with eighteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg9Cd3 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. All Mg–Cd bond lengths are 3.13 Å. Cd is bonded to nine Mg and three equivalent Cd atoms to form CdMg9Cd3 cuboctahedra that share corners with nine equivalent MgMg6Cd6 cuboctahedra, corners with nine equivalent CdMg9Cd3 cuboctahedra, edges with six equivalent CdMg9Cd3 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with five equivalent CdMg9Cd3 cuboctahedra, and faces with fifteen MgMg8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(OCl)10(O2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ca2Cd3(OCl)10 framework. In the Ca2Cd3(OCl)10 framework, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.50 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.72 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.97 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3As by Materials Project

Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent As atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Cd–Cd bond lengths. All Cd–As bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent As atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent CdCd8As4 cuboctahedra, corners with eight equivalent AsCd12 cuboctahedra, edges with twenty-four CdCd8As4 cuboctahedra, faces with six equivalent AsCd12 cuboctahedra, and faces with twelve CdCd8As4 cuboctahedra. All Cd–As bond lengths are 3.20 Å. As is bonded to twelve Cd atoms to form AsCd12 cuboctahedra that share corners with four equivalent AsCd12 cuboctahedra, corners with eight equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen equivalent CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2ClO3 by Materials Project

Cd2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to five O and one Cl atom to form distorted edge-sharing CdClO5 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.30 Å. The Cd–Cl bond length is 2.60 Å. In the second Cd site, Cd is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CdCl2O4 octahedra. There are two shorter (2.20 Å) and two longer (2.21 Å) Cd–O bond lengths. Both Cd–Cl bond lengths are 2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. Cl is bonded in a 3-coordinate geometry to three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Elucidating Phosphate and Cadmium Cosorption Mechanisms on Mineral Surfaces with Direct Spectroscopic and Modeling Evidence

The simultaneous sorption of cations and anions at the mineral–water interface can substantially alter their individual sorption characteristics; however, this phenomenon lacks a mechanistic understanding. Our study provides direct spectroscopic and modeling evidence of the molecular cosorption mechanisms of the cadmium ion (Cd 2+ ) and phosphate (P) on goethite and layered manganese (Mn) oxide of birnessite, through in situ attenuated total reflection Fourier-transform infrared (ATR-FTIR), P K-edge X-ray absorption near-edge structure (XANES) spectroscopy, and surface complexation modeling. Phosphate synergistically cosorbed with Cd on goethite predominantly through P-bridged ternary complexes (≡Fe–P–Cd) and electrostatic interactions at wide pH conditions. Likewise, P and Cd exhibited synergistic cosorption on birnessite by forming P-bridged ternary complexes (≡Mn–P–Cd) and weak competitive sorption at the layer edge sites. As pH and Cd loading increased, the surface P species transitioned from a binary complex to a ternary complex and/or Cd 3 (PO 4 ) 2 precipitate for both goethite and birnessite. Compared to that in solution at pH 8, the formation of Cd 3 (PO 4 ) 2 was inhibited by the presence of goethite and birnessite, ascribed to the specific adsorption of P and Cd, more pronounced in birnessite due to the stronger sorption of Cd at its vacant sites. Finally, the discovered cosorption mechanisms of P and Cd have important implications for understanding and predicting their mobility and availability in Cd-contaminated settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on RbCd13 by Materials Project

RbCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Rb–Cd bond lengths are 4.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Rb and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.43 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCd3 by Materials Project

Cd3Gd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve Cd atoms to form GdCd12 cuboctahedra that share corners with six equivalent GdCd12 cuboctahedra, corners with twelve equivalent CdGd4Cd8 cuboctahedra, edges with eighteen CdGd4Cd8 cuboctahedra, faces with eight equivalent GdCd12 cuboctahedra, and faces with twelve CdGd4Cd8 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.33 Å) Gd–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Gd and eight Cd atoms to form distorted CdGd4Cd8 cuboctahedra that share corners with four equivalent GdCd12 cuboctahedra, corners with fourteen equivalent CdGd4Cd8 cuboctahedra, edges with six equivalent GdCd12 cuboctahedra, edges with twelve CdGd4Cd8 cuboctahedra, faces with four equivalent GdCd12 cuboctahedra, and faces with sixteen CdGd4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.42 Å. In the second Cd site, Cd is bonded to four equivalent Gd and eight equivalent Cd atoms to form distorted CdGd4Cd8 cuboctahedra that share corners with four equivalent GdCd12 cuboctahedra, corners with fourteen CdGd4Cd8 cuboctahedra, edges with six equivalent GdCd12 cuboctahedra, edges with twelve equivalent CdGd4Cd8 cuboctahedra, faces with four equivalent GdCd12 cuboctahedra, and faces with sixteen CdGd4Cd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCd3 by Materials Project

CeCd3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.17 Å) and six longer (3.66 Å) Ce–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Ce and eight equivalent Cd atoms. All Cd–Cd bond lengths are 3.17 Å. In the second Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Au by Materials Project

AuCd3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Au is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Au–Cd bond distances ranging from 2.82–3.28 Å. There are four inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Au atoms. In the second Cd site, Cd is bonded in a distorted trigonal non-coplanar geometry to three equivalent Au atoms. In the third Cd site, Cd is bonded in a trigonal planar geometry to three equivalent Au atoms. In the fourth Cd site, Cd is bonded in a distorted trigonal planar geometry to three equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd13 by Materials Project

KCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All K–Cd bond lengths are 4.09 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent K and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.92–3.42 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cd3Bi4 by Materials Project

Ba2Cd3Bi4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to two equivalent Cd and eight Bi atoms. Both Ba–Cd bond lengths are 3.75 Å. There are a spread of Ba–Bi bond distances ranging from 3.71–3.85 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 3-coordinate geometry to two equivalent Ba and five Bi atoms. There are a spread of Cd–Bi bond distances ranging from 3.00–3.41 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (3.10 Å) and two longer (3.33 Å) Cd–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ba and five Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to four equivalent Ba and three Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCd3 by Materials Project

TbCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.21–3.61 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Tb and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.35 Å. In the second Cd site, Cd is bonded in a 2-coordinate geometry to four equivalent Tb and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗