Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cd(IN)4”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(Cd10Ni)2 by Materials Project

Ce(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) Ce–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Ni cuboctahedra, and faces with six equivalent CdCeCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one Ce, one Ni, and ten Cd atoms to form distorted CdCeCd10Ni cuboctahedra that share corners with fifteen equivalent CdCeCd10Ni cuboctahedra, edges with two equivalent CdCeCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Cd10Pd)2 by Materials Project

Ce(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.47 Å) and twelve longer (3.49 Å) Ce–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdCeCd10Pd cuboctahedra, and faces with six equivalent CdCeCd10Pd cuboctahedra. There are six shorter (2.84 Å) and six longer (3.15 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.01 Å) and four longer (3.18 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Ce, one Pd, and ten Cd atoms to form distorted CdCeCd10Pd cuboctahedra that share corners with fifteen equivalent CdCeCd10Pd cuboctahedra, edges with two equivalent CdCeCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdCeCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.39 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ce and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Cd10Pd)2 by Materials Project

Sm(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.45 Å) and twelve longer (3.47 Å) Sm–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdSmCd10Pd cuboctahedra, and faces with six equivalent CdSmCd10Pd cuboctahedra. There are six shorter (2.83 Å) and six longer (3.14 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.00 Å) and four longer (3.16 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Sm, one Pd, and ten Cd atoms to form distorted CdSmCd10Pd cuboctahedra that share corners with fifteen equivalent CdSmCd10Pd cuboctahedra, edges with two equivalent CdSmCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdSmCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Sm and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Cd10Ni)2 by Materials Project

Sm(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Sm–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdSmCd10Ni cuboctahedra, and faces with six equivalent CdSmCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Sm, one Ni, and ten Cd atoms to form distorted CdSmCd10Ni cuboctahedra that share corners with fifteen equivalent CdSmCd10Ni cuboctahedra, edges with two equivalent CdSmCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdSmCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Sm and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Cd10Ni)2 by Materials Project

LaNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) La–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdLaCd10Ni cuboctahedra, and faces with six equivalent CdLaCd10Ni cuboctahedra. There are six shorter (2.81 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one La, one Ni, and ten Cd atoms to form distorted CdLaCd10Ni cuboctahedra that share corners with fifteen equivalent CdLaCd10Ni cuboctahedra, edges with two equivalent CdLaCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdLaCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent La and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cd10Ni)2 by Materials Project

Pr(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.42 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Ni cuboctahedra, and faces with six equivalent CdPrCd10Ni cuboctahedra. There are six shorter (2.80 Å) and six longer (3.07 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.97–3.12 Å. In the second Cd site, Cd is bonded to one Pr, one Ni, and ten Cd atoms to form distorted CdPrCd10Ni cuboctahedra that share corners with fifteen equivalent CdPrCd10Ni cuboctahedra, edges with two equivalent CdPrCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Cd10Ni)2 by Materials Project

Tb(NiCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.41 Å) and twelve longer (3.45 Å) Tb–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdTbCd10Ni cuboctahedra, and faces with six equivalent CdTbCd10Ni cuboctahedra. There are six shorter (2.79 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.95–3.11 Å. In the second Cd site, Cd is bonded to one Tb, one Ni, and ten Cd atoms to form CdTbCd10Ni cuboctahedra that share corners with fifteen equivalent CdTbCd10Ni cuboctahedra, edges with two equivalent CdTbCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdTbCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.35 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Cd10Pd)2 by Materials Project

Pr(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.46 Å) and twelve longer (3.48 Å) Pr–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdPrCd10Pd cuboctahedra, and faces with six equivalent CdPrCd10Pd cuboctahedra. There are six shorter (2.83 Å) and six longer (3.14 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.00 Å) and four longer (3.17 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Pr, one Pd, and ten Cd atoms to form distorted CdPrCd10Pd cuboctahedra that share corners with fifteen equivalent CdPrCd10Pd cuboctahedra, edges with two equivalent CdPrCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdPrCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.92–3.39 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pr and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Volatile Element Geochemistry in the Lower Atmosphere of Venus

We computed equilibrium abundances of volatile element compounds as a function of altitude in Venus lower atmosphere. The elements included are generally found in volcanic gases and sublimates on Earth and may be emitted in volcanic gases on Venus or volatilized from its hot surface. We predict: 1) PbS, Bi2S3, or possibly a Pb-Bi sulfosalt are the radar bright heavy metal frost in the Venusian highlands; 2) It should be possible to determine Venus' age by Pb-Pb dating of PbS condensed in the Venusian highlands, which should be a representative sample of Venusian lead; 3) The gases HBr, PbCl2, PbBr2, As4O6, As4S4, Sb4O6, BiSe, InBr, InCl, Hg, TlCl, TlBr, SeS, Se2-7, HI, I, I2, ZnCl2, and S2O have abundances greater than 0.1 ppbv in our nominal model and may be spectroscopically observable; 4) Cu, Ag, Au, Zn, Cd, Ge, and Sn are approx. 100 % condensed at the 740 K (0 km) level on Venus.

Schaefer, L.↗
DOE OSTI2020

Materials Data on CdH20C2S2(NO2)6 by Materials Project

Cd(NH)2(CNH2)2(H2)4(NO)2(H3SO4)2O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nrvfo molecules, four hydrogen molecules, one hydrogen peroxide molecule, two methanimine molecules, two nitroxyl molecules, and one Cd(NH)2 cluster. In the Cd(NH)2 cluster, Cd2+ is bonded in a distorted linear geometry to two equivalent N+0.33- atoms. Both Cd–N bond lengths are 2.09 Å. N+0.33- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a single-bond geometry to one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La23Cd4Pt7 by Materials Project

La23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent La sites. In the first La site, La is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (3.00 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.70 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All La–Pt bond lengths are 3.02 Å. In the third La site, La is bonded in a 3-coordinate geometry to two equivalent Pt and one Cd atom. Both La–Pt bond lengths are 3.71 Å. The La–Cd bond length is 3.52 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.94 Å) and two longer (3.71 Å) La–Pt bond lengths. The La–Cd bond length is 3.50 Å. In the fifth La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both La–Pt bond lengths are 2.97 Å. There are one shorter (3.72 Å) and one longer (3.76 Å) La–Cd bond lengths. In the sixth La site, La is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.55 Å) and one longer (3.72 Å) La–Pt bond lengths. Both La–Cd bond lengths are 3.50 Å. In the seventh La site, La is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.04 Å) and one longer (3.16 Å) La–Pt bond lengths. In the eighth La site, La is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. All La–Pt bond lengths are 2.99 Å. There are two shorter (3.60 Å) and one longer (3.65 Å) La–Cd bond lengths. In the ninth La site, La is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All La–Pt bond lengths are 3.00 Å. All La–Cd bond lengths are 3.59 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine La atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight La atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine La and three Cd atoms to form a mixture of distorted corner and face-sharing CdLa9Cd3 cuboctahedra. There are one shorter (3.27 Å) and two longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine La and three equivalent Cd atoms to form distorted face-sharing CdLa9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPPd5 by Materials Project

Pd5CdP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Cd atoms. All Pd–Pd bond lengths are 2.91 Å. All Pd–Cd bond lengths are 2.81 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Cd, and two equivalent P atoms. All Pd–Pd bond lengths are 2.81 Å. Both Pd–Cd bond lengths are 2.91 Å. Both Pd–P bond lengths are 2.43 Å. Cd is bonded to twelve Pd atoms to form a mixture of corner and face-sharing CdPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Cd4Bi2O7 by Materials Project

Cd4Bi2O7 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.28–2.37 Å. In the third Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.31 Å. In the fourth 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 2.22–2.53 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.98 Å. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.16–2.38 Å. In the seventh Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO6 octahedra, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cd–O bond distances ranging from 2.25–2.52 Å. In the eighth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one CdO5 square pyramid, corners with two BiO5 square pyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.26–2.54 Å. In the ninth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the tenth 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 2.22–2.37 Å. In the eleventh Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.36 Å. In the twelfth 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 2.09–2.35 Å. In the thirteenth Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.41 Å. In the fourteenth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.84 Å. In the fifteenth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Cd2+ site, Cd2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.39 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.21–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, and a cornercorner with one CdO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO5 trigonal bipyramid, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.17–2.56 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO5 trigonal bipyramid, an edgeedge with one CdO4 trigonal pyramid, and a faceface with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.41 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with five OCd3Bi tetrahedra, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with two OCd3Bi tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the third O2- site, O2- is bonded to four Cd2+ atoms to form OCd4 tetrahedra that share corners with five OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, a cornercorner with one OCd3Bi trigonal pyramid, and edges with two OCd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with two OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi trigonal pyramids that share corners with five OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 trigonal pyramids that share corners with six OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd3Bi trigonal pyramids, and an edgeedge with one OCd4Bi trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with three OCd2Bi2 tetrahedra, corners with three OCd2Bi2 trigonal pyramids, an edgeedge with one OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi tetrahedra that share corners with four OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with three OCd3Bi trigonal pyramids, an edgeedge with one OCdBi3 tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form distorted OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd2Bi2 trigonal pyramids, an edgeedge with one OCd4Bi trigonal bipyramid, and an edgeedge with one OCd3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd3Bi trigonal pyramids, an edgeedge with one OCd2Bi2 tetrahedra, edges with two OCd4Bi trigonal bipyramids, and an edgeedge with one OCd2Bi2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal pyramids that share corners with four OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with three OCd3Bi tetrahedra, a cornercorner with one OCd3Bi2 trigonal bipyramid, and a cornercorner with one OCd2Bi2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(AuS)4 by Materials Project

K2Cd(AuS)4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two equivalent Au1+ and six equivalent S2- atoms. Both K–Au bond lengths are 3.57 Å. There are a spread of K–S bond distances ranging from 3.33–3.47 Å. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. In the second Au1+ site, Au1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.34 Å. Cd2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. All Cd–S bond lengths are 2.66 Å. S2- is bonded in a 6-coordinate geometry to three equivalent K1+, two Au1+, and one Cd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd8Au5 by Materials Project

Au5Cd8 is gamma-brass structured and crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Au and nine Cd atoms. All Au–Au bond lengths are 3.12 Å. There are a spread of Au–Cd bond distances ranging from 2.93–3.01 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to three Au and ten Cd atoms. The Au–Au bond length is 2.88 Å. There are a spread of Au–Cd bond distances ranging from 2.88–3.24 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six Au and three equivalent Cd atoms. All Cd–Cd bond lengths are 3.02 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to six Au and five Cd atoms. All Cd–Cd bond lengths are 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(AsO5)4 by Materials Project

Cd5(AsO5)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 CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As 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 As 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 distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ga5O12 by Materials Project

Cd3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cd is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.39 Å) and four longer (2.51 Å) Cd–O bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.86 Å. In the second Ga site, Ga is bonded to six equivalent O atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.00 Å. O is bonded in a 4-coordinate geometry to two equivalent Cd and two Ga atoms.

36 MATERIALS SCIENCE↗