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DOE OSTI2020

Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdB by Materials Project

Mg6CdB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Cd, and two equivalent B atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.21 Å. Both Mg–Cd bond lengths are 3.05 Å. Both Mg–B bond lengths are 3.00 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Cd bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent B atoms to form distorted MgMg10B2 cuboctahedra that share corners with ten MgMg10Cd2 cuboctahedra, edges with ten MgMg8Cd2B2 cuboctahedra, and faces with eight MgMg8Cd2B2 cuboctahedra. Both Mg–B bond lengths are 2.97 Å. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing MgMg8Cd2B2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.11 Å. There are one shorter (3.03 Å) and one longer (3.04 Å) Mg–Cd bond lengths. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–B bond lengths. Cd is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 12-coordinate geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Cd4Hg99 by Materials Project

Ba20Hg99Cd4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.85 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.54–4.07 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–3.70 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.76–3.97 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.09 Å. In the second Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form distorted face-sharing HgBa3Hg9 cuboctahedra. There are a spread of Hg–Hg bond distances ranging from 3.18–3.33 Å. In the third Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the fourth Hg site, Hg is bonded in a distorted body-centered cubic geometry to four Ba, three Hg, and one Cd atom. The Hg–Hg bond length is 3.02 Å. The Hg–Cd bond length is 3.23 Å. In the fifth Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.15 Å) and three longer (3.20 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. All Hg–Hg bond lengths are 3.10 Å. The Hg–Cd bond length is 3.14 Å. In the seventh Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the eighth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.36 Å) Hg–Hg bond lengths. In the ninth Hg site, Hg is bonded in a 1-coordinate geometry to three Ba, three Hg, and one Cd atom. The Hg–Cd bond length is 2.93 Å. In the tenth Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the eleventh Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Hg–Hg bond lengths. In the twelfth Hg site, Hg is bonded in a 1-coordinate geometry to three equivalent Ba, three equivalent Hg, and one Cd atom. The Hg–Cd bond length is 3.25 Å. Cd is bonded in a body-centered cubic geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Transporters and ascorbate–glutathione metabolism for differential cadmium accumulation and tolerance in two contrasting willow genotypes

Salix matsudana Koidz is a low cadmium (Cd)-accumulating willow, whereas its cultivated variety, Salix matsudana var. matsudana f. umbraculifera Rehd., is a high Cd-accumulating and tolerant willow (HCW). The physiological and molecular mechanisms underlying differential Cd accumulation and tolerance in the two Salix species are poorly understood. In this study, we confirmed that the differential Cd translocation capacity from roots to the shoots leads to the differential Cd accumulation in their aboveground parts between these two willow genotypes. Cadmium accumulation happens preferentially in the transport pathway, and Cd is mainly located in the vacuolar, cell wall and intercellular space in HCW bark by cadmium location analysis at tissue and subcellular levels. Comparative transcriptome analysis revealed that higher expressions of several metal transporter genes (ATP-binding cassette transporters, K + transporters/channels, yellow stripe-like proteins, zinc-regulated transporter/iron-regulated transporter-like proteins, etc.) are involved in root uptake and translocation capacity in HCW; meanwhile, ascorbate–glutathione metabolic pathways play essential roles in Cd detoxification and higher tolerance of the Cd-accumulator HCW. These results lay the foundation for further understanding the molecular mechanisms of Cd accumulation in woody plants and provide new insights into molecular-assisted-screening woody plant varieties for phytoremediation.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRSDate not supplied

Usability of an Updated Version of the Supplemental Data Service Provider-Consolidated Dashboard for Supporting Uncrewed Aircraft System Traffic Management

The Supplemental Data Service Provider-Consolidated Dashboard (SDSP-CD) is a preflight planning user interface (UI) that serves to aid operators when drafting routes for small uncrewed aircraft systems (sUASs). The primary function of the SDSP-CD is to identify hazards that an sUAS may encounter along a proposed flight path and assess the severity of these risks. A usability study was conducted on an updated version of the SDSP-CD to determine if the most recent iterations made to the system improved objective performance and subjective user experience. There are two main components of the SDSP-CD interface: (1) the dashboard and (2) the interactive map. The dashboard provides users with hazard and vehicle limitations for each sUAS in their fleet while the map contains a graphical representation of each vehicle’s route, hazard details, and geographic information. A series of preflight risk-assessment questions and tasks were developed to examine how participants interact with the updated version of the SDSP-CD. Additionally, a new service that measures vertiport congestion was developed and included as one of the services that was tested. In the present study, participants were trained to use the SDSP-CD and then completed two simulated scenarios during which they performed a variety of tasks, responded to questions, and completed surveys. The two scenarios developed for the present study were the Package Delivery and Hurricane Preparation scenarios. The Package Delivery scenario involved a fleet of four sUASs delivering low-stakes items (e.g., lunches and snacks) to people in a fictitious city. The Hurricane Preparation scenario involved a fleet of 11 sUASs delivering a range of supplies (from medicine to boardgames) to employees stranded at an office park due to road closures caused by an impending hurricane. Participants assumed the role of a fleet manager during both scenarios and were responsible for managing the sUASs in their fleet. Questions included those with objectively correct responses, open-ended strategy responses, and subjective user experience feedback. It was found that participants were largely successful at using the SDSP-CD interface to answer questions with objectively correct responses. Additionally, participants were able to use reasoning and logic based on the information available in the SDSP-CD to determine the cause of various risks and what actions they would consider taking. Finally, although participants reported that there were elements of the UI that could be improved, overall feedback pertaining to user experience suggested that the SDSP-CD concept is viable.

usability testing↗
DOE OSTI2020

Materials Data on ErCd2Cu by Materials Project

ErCuCd2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Cu and eight equivalent Cd atoms. There are two shorter (2.99 Å) and two longer (3.50 Å) Er–Cu bond lengths. There are a spread of Er–Cd bond distances ranging from 3.11–3.21 Å. Cu is bonded in a 12-coordinate geometry to four equivalent Er and eight equivalent Cd atoms. There are a spread of Cu–Cd bond distances ranging from 2.87–3.24 Å. Cd is bonded in a 11-coordinate geometry to four equivalent Er, four equivalent Cu, and three equivalent Cd atoms. There are one shorter (2.90 Å) and two longer (3.06 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCu2 by Materials Project

Cu2Cd is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.49 Å. All Cu–Cd bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to six Cu and six equivalent Cd atoms to form a mixture of edge, face, and corner-sharing CuCd6Cu6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are two shorter (2.88 Å) and four longer (2.95 Å) Cu–Cd bond lengths. Cd is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Cd atoms. There are one shorter (3.02 Å) and three longer (3.09 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4P2I3 by Materials Project

Cd4P2I3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 2.99–3.63 Å. In the second Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to two P+2.50- and three I1- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cd–P bond lengths. There are a spread of Cd–I bond distances ranging from 3.10–3.50 Å. In the third Cd2+ site, Cd2+ is bonded to two equivalent P+2.50- and two I1- atoms to form edge-sharing CdP2I2 tetrahedra. There are one shorter (2.68 Å) and one longer (2.72 Å) Cd–P bond lengths. There are one shorter (2.89 Å) and one longer (2.90 Å) Cd–I bond lengths. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to two P+2.50- and four I1- atoms. Both Cd–P bond lengths are 2.54 Å. There are a spread of Cd–I bond distances ranging from 3.28–3.59 Å. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded to three Cd2+ and one P+2.50- atom to form corner-sharing PCd3P tetrahedra. The P–P bond length is 2.20 Å. In the second P+2.50- site, P+2.50- is bonded to five Cd2+ atoms to form distorted PCd5 trigonal bipyramids that share corners with three equivalent PCd3P tetrahedra and an edgeedge with one PCd5 trigonal bipyramid. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd6H4C12ClO26 by Materials Project

KCd6C12H4O26Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a distorted q4 geometry to four H1+ and six O2- atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.92–3.00 Å. There are six inequivalent Cd2+ sites. In the first 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 2.25–2.86 Å. The Cd–Cl bond length is 2.89 Å. In the second Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.65 Å. In the third Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.65 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 2.28–2.72 Å. The Cd–Cl bond length is 2.92 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.69 Å. In the sixth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.69 Å. There are twelve inequivalent C3+ sites. In the first C3+ site, C3+ 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 second C3+ site, C3+ 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 C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C3+ site, C3+ 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 seventh C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the eighth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the ninth C3+ site, C3+ 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 C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the eleventh C3+ site, C3+ 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 twelfth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.75 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. The H–H bond length is 0.75 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one H1+ atom. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Cl1- atom. The O–Cl bond length is 1.56 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one C3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one C3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one C3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Cl1- atom. The O–Cl bond length is 1.56 Å. Cl1- is bonded in a distorted water-like geometry to two Cd2+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCd2H8C10N15O4 by Materials Project

(K2Cd4C20H10(N6O)5)2H2H2O2(H2O)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen molecule, two water molecules, one water molecule, and one K2Cd4C20H10(N6O)5 framework. In the K2Cd4C20H10(N6O)5 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.03–3.21 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of K–N bond distances ranging from 3.00–3.17 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.25–2.43 Å. The Cd–O bond length is 2.47 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.22–2.50 Å. The Cd–O bond length is 2.30 Å. In the third Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.30–2.43 Å. The Cd–O bond length is 2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of Cd–N bond distances ranging from 2.23–2.48 Å. The Cd–O bond length is 2.39 Å. There are twenty inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the seventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the eighth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the ninth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the tenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the eleventh C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the twelfth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the thirteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the fourteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the fifteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.29 Å) C–N bond length. In the sixteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the seventeenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the eighteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the nineteenth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the twentieth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are thirty inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the tenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the fifteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. In the eighteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the nineteenth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twentieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the twenty-second N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-third N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fourth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-fifth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-sixth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-seventh N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-eighth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the twenty-ninth N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C4+ atom. In the thirtieth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.53 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdNi by Materials Project

NiCd crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ni and six equivalent Cd atoms to form face-sharing NiCd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. All Ni–Cd bond lengths are 2.85 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to six Ni and six equivalent Cd atoms. All Ni–Ni bond lengths are 2.53 Å. There are three shorter (2.80 Å) and three longer (2.85 Å) Ni–Cd bond lengths. Cd is bonded in a 6-coordinate geometry to six Ni and eight equivalent Cd atoms. There are four shorter (2.98 Å) and four longer (3.23 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Cd by Materials Project

Mg3Cd crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two 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 four equivalent CdMg10Cd2 cuboctahedra, corners with fourteen equivalent MgMg8Cd4 cuboctahedra, edges with four equivalent CdMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.20 Å. There are two shorter (3.11 Å) and two longer (3.14 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg10Cd2 cuboctahedra, edges with twelve MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.20 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.15 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with four equivalent MgMg8Cd4 cuboctahedra, corners with fourteen equivalent CdMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Cd2 cuboctahedra, edges with sixteen MgMg8Cd4 cuboctahedra, faces with two equivalent CdMg10Cd2 cuboctahedra, and faces with eighteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5H18C8N20(Cl2O)2 by Materials Project

Cd5C8N20H18(OCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to three N+2.60-, two equivalent O2-, and one Cl1- atom. There are two shorter (2.35 Å) and one longer (2.87 Å) Cd–N bond lengths. There are one shorter (2.32 Å) and one longer (2.35 Å) Cd–O bond lengths. The Cd–Cl bond length is 2.64 Å. In the second Cd2+ site, Cd2+ is bonded to four N+2.60- and two equivalent Cl1- atoms to form corner-sharing CdN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.39 Å) and two longer (2.40 Å) Cd–N bond lengths. Both Cd–Cl bond lengths are 2.73 Å. In the third Cd2+ site, Cd2+ is bonded to three N+2.60-, one O2-, and two Cl1- atoms to form corner-sharing CdN3Cl2O octahedra. The corner-sharing octahedral tilt angles are 90°. There are two shorter (2.32 Å) and one longer (2.53 Å) Cd–N bond lengths. The Cd–O bond length is 2.33 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Cd–Cl bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.32–1.40 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.60- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are ten inequivalent N+2.60- sites. In the first N+2.60- site, N+2.60- is bonded in a trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the third N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.60- site, N+2.60- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fifth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. The N–N bond length is 1.39 Å. In the seventh N+2.60- site, N+2.60- is bonded in a 1-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the eighth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the ninth N+2.60- site, N+2.60- is bonded in a 3-coordinate geometry to one Cd2+, one C4+, and one N+2.60- atom. In the tenth N+2.60- site, N+2.60- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. There are nine 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 single-bond geometry to one N+2.60- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.60- atom. O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdGa by Materials Project

SrCdGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Ga atoms. There are a spread of Sr–Cd bond distances ranging from 3.40–3.63 Å. There are a spread of Sr–Ga bond distances ranging from 3.36–3.65 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sr, one Cd, and three equivalent Ga atoms. The Cd–Cd bond length is 3.07 Å. There are two shorter (2.85 Å) and one longer (3.12 Å) Cd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sr, three equivalent Cd, and one Ga atom. The Ga–Ga bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCdIn by Materials Project

HoCdIn crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are three shorter (3.22 Å) and three longer (3.42 Å) Ho–Cd bond lengths. There are three shorter (3.23 Å) and three longer (3.64 Å) Ho–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Ho, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.84 Å. The Cd–In bond length is 3.13 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCdIn by Materials Project

YbCdIn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent In atoms. There are a spread of Yb–Cd bond distances ranging from 3.32–3.47 Å. There are three shorter (3.31 Å) and three longer (3.65 Å) Yb–In bond lengths. Cd is bonded in a 10-coordinate geometry to six equivalent Yb, three equivalent Cd, and one In atom. All Cd–Cd bond lengths are 2.90 Å. The Cd–In bond length is 3.28 Å. In is bonded in a 10-coordinate geometry to six equivalent Yb, one Cd, and three equivalent In atoms. All In–In bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdSn by Materials Project

BaCdSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Sn atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.89 Å. There are a spread of Ba–Sn bond distances ranging from 3.58–3.87 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Ba, one Cd, and three equivalent Sn atoms. The Cd–Cd bond length is 3.00 Å. There are two shorter (3.07 Å) and one longer (3.23 Å) Cd–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ba, three equivalent Cd, and one Sn atom. The Sn–Sn bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4FeS5 by Materials Project

FeCd4S5 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.36–2.44 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.38–2.43 Å. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six FeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.58–2.62 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.62 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.53–2.57 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.53–2.57 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.60 Å. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.61 Å. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the second S2- site, S2- is bonded to three Fe2+ and one Cd2+ atom to form corner-sharing SCdFe3 tetrahedra. In the third S2- site, S2- is bonded to two equivalent Fe2+ and two Cd2+ atoms to form corner-sharing SCd2Fe2 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the seventh S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the eighth S2- site, S2- is bonded to one Fe2+ and three Cd2+ atoms to form corner-sharing SCd3Fe tetrahedra. In the ninth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the tenth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗