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At least 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag(H7O4)2 by Materials Project

AgH12O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four water molecules and two AgH12O7 ribbons oriented in the (1, 0, 0) direction. In each AgH12O7 ribbon, Ag2+ is bonded to six O2- atoms to form distorted edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.13–2.63 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. 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 (1.05 Å) and one longer (1.55 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 1.01 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth 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 tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twelfth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Long-Term Stability of Mullite and Magnesia-encased Ag|Ag + Reference Electrodes in Molten MgCl 2 -KCl-NaCl

In this study, the stability of Ag|Ag + molten chloride reference electrodes was studied using mullite and magnesia tubes as reference electrode membrane materials in molten MgCl 2 -KCl-NaCl for continuous immersion up to 31 d. Two electrochemical methods were used to characterize the long-term performance of the reference electrodes at 500 °C in an inert atmosphere using a Mg rod as the working electrode: open circuit potential (OCP) and onset of Mg(II) reduction as measured by cyclic voltammetry (CV). There was only a 3% difference between the average OCP measured versus the mullite and MgO reference electrodes. Potential drift was higher for mullite (−1.34 mV d −1 ) than MgO (0.22 mV d −1 ). But both drift rates were very low compared to the OCP data standard deviation, indicating that no significant drift was measured for us to 31 d.

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

Materials Data on TlAgAs2PbS5 by Materials Project

AgTlPbAs2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.60 Å. Tl1+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.06–4.00 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.36 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) As–S bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.35 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ag1+, one Tl1+, two equivalent Pb2+, and one As3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ag1+, two equivalent Tl1+, one Pb2+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Tl1+, two equivalent Pb2+, and two As3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Tl1+, two equivalent Pb2+, and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Environmental remediation with functional aerogels and xerogels

Several different types of aerogel and/or xerogel scaffolds have been demonstrated as effective sorbents for the capture and immobilization of radionuclides in gaseous form [e.g., iodine gas or I2(g), Xe] as well as ionic form (e.g., Ce4+, Cs+, I–, IO3-, Rb+, Sr2+, 99Tc7+, and U6+). These scaffolds have unique properties, which include high specific surface areas, high pore volumes, varieties of pore sizes, and functionalities that provide methods for binding radionuclides through physisorption, chemisorption, or a combination thereof. This combination of properties and functionalities make these types of materials ideal scaffolds for use as sorbents for capturing radionuclides. The primary base materials that will be discussed in this chapter include Ag0-functionalized silica aerogels, Ag+-impregnated aluminosilicate aerogels, Ag0-functionalized aluminosilicate aerogels, metal-impregnated (non-Ag) aluminosilicate aerogels and xerogels, sulfide-based aerogels, and carbon-based aerogel composites. For the capture of I2(g), the materials reported herein show some of the highest iodine loadings ever reported for inorganic sorbents. For the capture of ionic species, these materials also show promise to be some of the next generations of materials for active radionuclide remediation. This progress report will describe how these materials are fabricated, the general properties of these materials, as well as an overview of how they have been used for different applications in environmental remediation of radionuclides.

aerogel, xerogel, iodine, radionuclide remediation↗
DOE OSTI2025

Data-Driven Discovery of Bimetallic Nanoparticles Catalysts for the Hydrogenolysis of Polyethylene

Supported platinum nanoparticles are known to convert polyolefins to high-quality liquid hydrocarbons with hydrogen under relatively mild conditions. However, no systematic study has been undertaken using bimetallic catalysts for polyethylene upcycling. Specifically, a total of 98 monometallic and bimetallic combinations (Ag, Cr, Co, Cu, Fe, Ga, In, Mn, Ni, Pd, Pt, Rh, Ru, Zr) on alumina were synthesized utilizing surface organometallic chemistry (SOMC) technique via robotic platform. These were investigated at a small scale (10 mg of catalyst and 50 mg of polyethylene) for their activity for the hydrogenolysis of polyethylene in a high-throughput batch reactor. Combinations of Ni and Co were selected as candidates with high activity toward conversion into paraffin oils. Reaction conditions were optimized with Ni/Co/Al 2 O 3 catalyst at a larger scale (300 mg catalyst and 3 g polyethylene) to obtain a high yield (93.1%) of paraffin wax with desired properties (M n = 380 Da) and low polydispersity (Đ = 1.2). Ni/Co/Al 2 O 3 was compared against Co/Ni/Al 2 O 3 to understand the role of the deposition sequence. When Co is deposited before Ni, a layer of cobalt aluminate is formed upon reduction, stabilizing the deposition of 5 nm metallic Ni particles. When nickel is deposited before Co, particles are larger (average >20 nm) and more oxidized (Ni δ+ in NiAl 2 O 4 ), decreasing the availability of the catalytically active metallic Ni. In conclusion, the difference in electronic environments was also described by DFT calculations, which revealed that smaller 3D clusters of Ni are preferred on CoAl2O4 over the 3D clusters on NiAl 2 O 4 and that these smaller clusters are more reducible, as confirmed experimentally.

Polymer↗
DOE OSTI2020

Materials Data on Ag(CO)2 by Materials Project

AgO2C2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one AgO2C2 ribbon oriented in the (0, 1, 0) direction and one AgO2C2 sheet oriented in the (0, 0, 1) direction. In the AgO2C2 ribbon, there are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.53 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.49 Å. In the third Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.50 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.53 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the sixth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag2+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag2+ and one C1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag2+ and one C1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag2+ and one C1+ atom. In the AgO2C2 sheet, there are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.74 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.73 Å. In the third Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.74 Å. In the fourth Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.77 Å. There are eight inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the sixth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the seventh C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the eighth C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag2+ and one C1+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2011

Magnetospheric Multiscale (MMS) Mission Attitude Ground System Design

This paper describes the attitude ground system (AGS) design to be used for support of the Magnetospheric MultiScale (MMS) mission. The AGS exists as one component of the mission operations control center. It has responsibility for validating the onboard attitude and accelerometer bias estimates, calibrating the attitude sensors and the spacecraft inertia tensor, and generating a definitive attitude history for use by the science teams. NASA's Goddard Space Flight Center (GSFC) in Greenbelt, Maryland is responsible for developing the MMS spacecraft, for the overall management of the MMS mission, and for mission operations. MMS is scheduled for launch in 2014 for a planned two-year mission. The MMS mission consists of four identical spacecraft flying in a tetrahedral formation in an eccentric Earth orbit. The relatively tight formation, ranging from 10 to 400 km, will provide coordinated observations giving insight into small-scale magnetic field reconnection processes. By varying the size of the tetrahedron and the orbital semi-major axis and eccentricity, and making use of the changing solar phase, this geometry allows for the study of both bow shock and magnetotail plasma physics, including acceleration, reconnection, and turbulence. The mission divides into two phases for science; these phases will have orbit dimensions of l.2xl2 Earth radii in the first phase and l.2x25 Earth radii in the second in order to study the dayside magnetopause and the nightside magnetotail, respectively. The orbital periods are roughly one day and three days for the two mission phases. Each of the four MMS spacecraft will be spin stabilized at 3 revolutions per minute (rpm), with the spin axis oriented near the ecliptic north pole but tipped approximately 2.5 deg towards the Sun line. The main body of each spacecraft will be an eight-sided platform with diameter of 3.4 m and height of 1.2 m. Several booms are attached to this central core: two axial booms of 14.9 m length, two radial magnetometer booms of 5 m length, and four radial -wire booms of 60 m length. Attitude and orbit control will use a set of axial and radial thrusters. A four-head star tracker and a slit-type digital Sun sensor (DSS) provide input for attitude determination. In addition, an accelerometer will be· used for closed-loop orbit maneuver control. The primary AGS product will be a daily definitive attitude history. Due to power limitations; the star tracker and accelerometer data will not be available at all times. However, tracker data from at least 10 percent of each orbit and continuous DSS data will be provided. An extended Kalman filter (EKF) will be used to estimate the three-axis attitude (i.e., spin axis orientation and spin phase) and rotation rate for all times when the tracker data is valid. For other times, the attitude is generated by assuming a constant angular momentum vector in the inertial frame. The DSS sun pulse will provide a timing signal to maintain an accurate spin phase. There will be times when the Sun is occulted and DSS data is not available. If this occurs at the start or end of a definitive attitude product, then the spin phase will be extrapolated using the mean rate determined by the EKF.

Sedlak, Joseph E.↗
NASA NTRS2010

Magnetospheric Multiscale (MMS) Mission Attitude Ground System Design

This paper describes the attitude ground system (AGS) design to be used for support of the Magnetospheric MultiScale (MMS) mission. The AGS exists as one component of the mission operations control center. It has responsibility for validating the onboard attitude and accelerometer bias estimates, calibrating the attitude sensors and the spacecraft inertia tensor, and generating a definitive attitude history for use by the science teams. NASA's Goddard Space Flight Center (GSFC) in Greenbelt, Maryland is responsible for developing the MMS spacecraft, for the overall management of the MMS mission, and for mission operations. MMS is scheduled for launch in 2014 for a planned two-year mission. The MMS mission consists of four identical spacecraft flying in a tetrahedral formation in an eccentric Earth orbit. The relatively tight formation, ranging from 10 to 400 km, will provide coordinated observations giving insight into small-scale magnetic field reconnection processes. By varying the size of the tetrahedron and the orbital semi-major axis and eccentricity, and making use of the changing solar phase, this geometry allows for the study of both bow shock and magnetotail plasma physics, including acceleration, reconnection, and turbulence. The mission divides into two phases for science; these phases will have orbit dimensions of 1.2 x 12 Earth radii in the first phase and 1.2x25 Earth radii in the second in order to study the dayside magnetopause and the nightside magnetotail, respectively. The orbital periods are roughly one day and three days for the two mission phases. Each of the four MMS spacecraft will be spin stabilized at 3 revolutions per minute (rpm), with the spin axis oriented near the ecliptic north pole but tipped approximately 2.5 deg towards the Sun line. The main body of each spacecraft will be an eight-sided platform with diameter of 3.4 m and height of 1.2 m. Several booms are attached to this central core: two axial booms of 14.9 m length, two radial magnetometer booms of 5 m length, and four radial wire booms of 60 m length. Attitude and orbit control will use a set of axial and radial thrusters. A four-head star tracker and a slit-type digital Sun sensor (DSS) provide input for attitude determination. In addition, an accelerometer will be used for closed-loop orbit maneuver control. The primary AGS product will be a daily definitive attitude history. Due to power limitations, the star tracker and accelerometer data will not be available at all times. However, tracker data from at least 10 percent of each orbit and continuous DSS data will be provided. An extended Kalman filter (EKF) will be used to estimate the three-axis attitude (i.e., spin axis orientation and spin phase) and rotation rate for all times when the tracker data is valid. For other times, the attitude is generated by assuming a constant angular momentum vector in the inertial frame. The DSS sun pulse will provide a timing signal to maintain an accurate spin phase. There will be times when the Sun is occulted and DSS data is not available. If this occurs at the start or end of a definitive attitude product, then the spin phase will be extrapolated using the mean rate determined by the EKF.

Sedlak, Joseph E.↗
DOE OSTI2026

Dark Energy Survey year 6 results: Magnification modeling and its impact on galaxy clustering and galaxy-galaxy lensing cosmology

Gravitational lensing magnification alters the observed spatial distribution of galaxies and must be accounted for to prevent biases in cosmological probes of the large-scale structure. We investigate its effects on the Dark Energy Survey Year 6 galaxy clustering and galaxy-galaxy lensing analyses using the fiducial lens (position tracer) sample M ag L im++. Magnification bias is parameterized by a coefficient that describes the response of the number of selected objects per unlensed area element to a change in the lensing convergence. We quantify this coefficient using the BALROG synthetic source injection catalog to account for the complexity of the selection function, and compare these results with simplified estimates. The resulting values of the magnification coefficients for each redshift bin are [3.16 ± 0.08, 2.76 ± 0.21, 4.09 ± 0.15, 4.42 ± 0.16, 4.90 ± 0.29, 4.83 ± 0.25]. Relative to Year 3, this analysis provides more precise and accurate magnification bias estimates through a larger BALROG area and reweighting to better match the data properties. Here, the cosmological results are robust when tested against various magnification parameter prior choices and also when adding cross-clustering between lens redshift bins. Neglecting magnification, however, introduces significant systematic shifts: relative to the fiducial analysis with Gaussian priors centered on the BALROG -derived estimates, we observe shifts of 1.37σ in S 8 and -0.84σ in Ω m (with cosmic shear included: -0.61σ in S 8 and -0.71σ in Ω m ), in agreement with findings from simulated data, demonstrating that magnification must be modeled to avoid biases. Freeing the magnification bias in lens bin 2 leads to unphysical negative values, further justifying its exclusion from the fiducial Year 6 analysis.

Cosmological parameters↗
DOE OSTI2020

Materials Data on CaAgAsO5 by Materials Project

CaAgAsO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.93 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.92 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. In the second Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Si(AgS3)2 by Materials Project

Ag2In2SiS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–2.69 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.50–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two equivalent InS4 tetrahedra and corners with two equivalent SiS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.56 Å) In–S bond lengths. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four InS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.15 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form corner-sharing SIn2Ag2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, one In3+, and one Si4+ atom. In the third S2- site, S2- is bonded to two Ag1+ and two In3+ atoms to form distorted corner-sharing SIn2Ag2 tetrahedra. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ag4Pt3(NO2)12 by Materials Project

(KAg2(NO2)6)2(Pt)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six platinum molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.26 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.59 Å. In the second Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.94 Å. There are six inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fourth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag2+ and one N+1.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one N+1.67+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag2+, and one N+1.67+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeAgP2O7 by Materials Project

AgFeP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, two equivalent Ag1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAgS2 by Materials Project

DyAgS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form DyS6 octahedra that share corners with four equivalent DyS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four DyS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of Dy–S bond distances ranging from 2.73–2.78 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Ag–S bond distances ranging from 2.47–3.14 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–75°. There are a spread of Ag–S bond distances ranging from 2.48–3.15 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–79°. There are a spread of Ag–S bond distances ranging from 2.47–3.26 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three DyS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six DyS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–80°. There are a spread of Ag–S bond distances ranging from 2.46–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids. In the second S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 3–29°. In the third S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 76–78°. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Dy3+ and two Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with two equivalent SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 78°. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Dy3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Dy3+ and two equivalent Ag1+ atoms to form distorted SDy3Ag2 square pyramids that share corners with five SDy3Ag3 octahedra, corners with two SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with three SDy3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 1–31°. In the eighth S2- site, S2- is bonded to three Dy3+ and three Ag1+ atoms to form distorted SDy3Ag3 octahedra that share corners with seven SDy3Ag2 square pyramids, edges with two equivalent SDy3Ag3 octahedra, and edges with four SDy3Ag2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnAgPO4 by Materials Project

AgZnPO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.90 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.97 Å. In the third Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–3.07 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.00 Å. In the fifth Ag1+ site, Ag1+ is bonded to seven O2- atoms to form distorted AgO7 pentagonal bipyramids that share corners with three ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two ZnO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.41–2.88 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.92 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.09 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.94–2.00 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.00 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra and an edgeedge with one AgO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO7 pentagonal bipyramid and corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+, one Zn2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Zn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Ag1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAs3H2O9 by Materials Project

AgAs3H2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.76 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of As–O bond distances ranging from 1.66–1.77 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with four AsO4 tetrahedra and an edgeedge with one AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.90 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one As5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one As5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa6AgTe10 by Materials Project

NaAgGa6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra and corners with twelve GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (3.35 Å) and four longer (3.39 Å) Na–Te bond lengths. In the second Na1+ site, Na1+ is bonded to six Te2- atoms to form distorted NaTe6 octahedra that share corners with two equivalent NaTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–Te bond distances ranging from 3.21–3.36 Å. Ag1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.87–3.19 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–75°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.67 Å) and one longer (2.72 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one NaTe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Ga–Te bond distances ranging from 2.60–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one NaTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one NaTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with two NaTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–79°. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Na1+ and two Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Na1+, one Ag1+, and two Ga3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗