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All sourcesNASA NTRSDOE OSTI
NASA NTRS1978

Negative and positive cesium ion studies

Mass spectrometric analyses have been performed on the positive and negative species from discharges in Cs, He-Cs, and He-H2-Cs mixtures. Sampling was conducted through the electrodes of normal glow discharges and from close-spaced heated-cathode conditions, which approximate a cesium thermionic converter. No negative Cs ions were observed for Cs pressures less than .01 torr. Identified species included Cs(+), Cs2(+), Cs(-), and what appeared to be multiply charged ions. Low-mass negative and positive ions attributed to H2 were observed when an He-H2 mixture was also present in the discharge region.

Kuehn, D. G.↗
NASA NTRS1991

Development of an optically-pumped cesium standard at the Aerospace Corporation

We have initiated a research program to study the performance of compact optically-pumped cesium (Cs) frequency standards, which have potential for future timekeeping applications in space. A Cs beam clock apparatus has been assembled. Basic functions of the frequency standard have been demonstrated. Clock signals are observed with optical pumping schemes using one or two lasers. With two laser pumping, we are able to selectively place up to 80 percent of the atomic population into one of the clock transition states. The observed pattern of clock signal indicates that the velocity distribution of the Cs atoms contributing to the microwave signal is beam-Maxwellian. Thus, in the optically-pumped Cs frequency standards, the entire Cs population in the atomic beam could be utilized to generate the clock signals. This is in contrast to the conventional Cs beam standards where only approx. 1 percent of the atoms in the beam are used. More efficient Cs consumption can lead to improved reliability and increased useful lifetime of the clock. Our preliminary results are summarized in this paper

Yat C. Chan↗
NASA NTRS2007

Cooperative Effects of Corticosteroids and Catecholamines upon Immune Deviation of the Type-1/Type-2 Cytokine Balance in Favor of Type-2 Expression in Human Peripheral Blood Mononuclear Cells

A growing number of studies show strong associations between stress and altered immune function. In vivo studies of chronic and acute stress have demonstrated that cognitive stressors are strongly correlated with high levels of catecholamines (CT) and corticosteroids (CS). Although both CS and CT individually can inhibit the production of T-helper 1 (TH1, type-1 like) cytokines and simultaneously promote the production of T-helper 2 (TH2, type-2 like) cytokines in antigen-specific and mitogen stimulated human leukocyte cultures in vitro, little attention has been focused on the effects of combination CT and CS in immune responses that may be more physiologically relevant. We therefore investigated the combined effects of in vitro CT and CS upon the type-1/type-2 cytokine balance of human peripheral blood mononuclear cells (PBMC) as a model to study the immunomodulatory effects of superimposed acute and chronic stress. Results demonstrated a significant decrease in type-1 cytokine production (IFN-gamma) and a significant increase in type-2 cytokine production (IL-4, IL-10) in our CS+CT incubated cultures when compared to either CT or CS agents alone. Furthermore, variable enhancement of type-1/type-2 immune deviation occurred depending upon when the CT was added. The data suggest that CS can increase the sensitivity of PBMC to the immunomodulatory effects of CT and establishes an in vitro model to study the combined effects of in vivo type-1/type-2 cytokine alterations observed in acute and chronic stress.

Salicru, A. N.↗
NASA NTRS2018

The Utilization Profiles of the CCSDS Unified Space Link Protocol (USLP)

The purpose of this paper is to identify the utilization profiles for interfacing the Data Protocol Sublayer using the Unified Space Link Protocols (USLP) (reference 1) with the space link coding procedures as specified in the CCSDS Coding & Synchronization Blue Books (references 2 through 5), used in both telecommand and telemetry applications. This paper describes how the USLP Protocol utilizes the coding and synchronization sublayer to support: a. Direct to Earth (DTE) telemetry links for engineering and science data b. Direct to Earth (DTE) telemetry links for very high rate science data c. Direct from Earth (DFE) command, sequencing and flight software loads d. Space to Space Links (Proximity) utilized by orbiters for data exchange to/from surface bound assets. The CCSDS has divided the functions of the Data Link Layer into two sublayers: the Data Link Protocol Sublayer (DLP-SL) and the Coding and Synchronization Sublayer (CS-SL). The Data Link Protocol Sublayer (DLP-SL) interfaces to the users, accepting the data that is to be transported, on the sending side of the link, and delivering that data on the receiving end. The Transfer Frame is the data unit that is transferred across the Data Link Protocol Sublayer and the Coding and Synchronization Sublayer boundary. The Coding and Synchronization Sublayer (CS-SL) provides the encoding, randomization, and frame synchronization functions that prepares the USLP Transfer Frame for transport across the space link. The CS-SL is divided into 2 processes: 1) The Frame Interface Processes (FIP) performs the interface functions required to prepare the data for delivery to the Coding/Decoding Process (CDP). This process includes prepending a Frame Start Marker to the provided frame, when management has designated that the frame is not to be aligned to the codeblock or when there is no block code used. 2) The Coding/Decoding Process (CDP) performs the forward error correction processes that are used to optimize the performance of the link and minimize the error rate. The CDP creates the symbol stream that is delivered to the Physical Layer. The transfer of the USLP transfer frames across different types of space links is the focus of this paper. The Protocol Data Unit (PDU) that is passed in both directions between the Data Link Protocol Sublayer (DLP-SL) and Coding and Synchronization Sublayer (CS-SL) is the transfer frame. The USLP frame structure provides flexibility that can be constrained by the functions utilized within the CS-SL that prepare the transfer frame for transit. For example, the USLP transfer frame contains a length field that enables the frame to be of variable length but CS-SL under certain conditions may constrain the frame to be fixed in length. This paper describes 5 operational modes available for use by the Data Link Layer to provide data exchange across the USLP space link. These modes are different because different operational requirements apply to vastly different types of space links and thus the communications implementation requirements differ. The environmental issues include the power or energy available, the distance between the end points of the link, the complexity of the equipment available at those end points, the atmospheric conditions and radiometric frequency selection. The CS-SL utilizes different forward error correcting codes supported by specific operational modes to configure the data for transit. This paper describes all of the operational modes in a series of data models which decompose the functionality between the Data Link Protocol Sublayer and the Coding and Synchronization sublayer. The operational modes described are: 1. Uncoded Mode: has been used for short links that contain significant available power to provide an acceptable frame error rate. The frames in this mode can be variable in length and typically use an error detection algorithm (i.e., CRC) to determine if there are errors in the received frame. 2. Convolutional Only Mode: is currently the prime forward error correction coding used for the proximity links. The frames in this mode can be variable in length and typically use an error detection algorithm (i.e., CRC) to determine if there are errors in the received frame. 3. Variable Length Frame Aligned to Variable Length Codeblock (TC): is used for Direct from Earth links were power levels are high and the simple, least complex code i.e., the BCH code is used. This mode has been in use since the early 1970s. The BCH code is a short code and the decoder is easy to implement. 4. Fixed Length Frame Aligned to Fixed Length Codeblock (AOS/TM): was introduced when the concatenated Convolutional and Reed-Solomon Code was formulated to provide significant reduction in link data error rate and the ability to determine if there was an error in the decoded codeblock. The frame is aligned to the codeblock so that there is a one to one relationship of frame errors to codeblock errors without additional error detection coding being added. This mode requires the protocol frames to be the exact size of the message portion of the codeblock. 5. Frames Unaligned to Fixed Length Codeblocks (Currently used for very high rates and space to space links): This mode is currently used for missions that have a very high data rate that can be controlled adaptively as the environment changes and as the next generation operating mode for the proximity link. This mode from a coded data stream point of view is exactly like that described in 4. above, except that the frame need not be aligned to the codeblock. There is no requirement on frame length when using this mode. Thus when using USLP it can be used to support links that require short or long frames. There is also no mandatory requirement that frames cannot be separated by idle data reducing the tight data rate connection requirements between the data link protocol sublayer and the coding & synchronization sublayer. In conclusion, how these operational modes can be put to use in mission operational scenarios is described for Direct from Earth links (DFE), Direct to Earth links (DTE), and Proximity links.

Greenberg, E.↗
NASA NTRS2024

Per- and Polyfluoroalkyl Substances Confirmatory Sampling Report, South Repeater Building (SWMU 121), Kennedy Space Center, Florida

This Per- and Polyfluoroalkyl Substances (PFAS) Confirmatory Sampling (CS) Report was prepared by AECOM Technical Services, Inc. (AECOM) for the National Aeronautics and Space Administration (NASA) under Contract 80KSC019D0010, Task Order 80KSC021F0096. The purpose of this report is to document CS activities at the South Repeater Building, Solid Waste Management Unit (SWMU) 121, formerly known as the Area 3 Repeater Building (A3RB). A Phase I SWMU Assessment and Confirmatory Sampling Report (NASA 2019) and a Phase II and III SWMU Assessment and Confirmatory Sampling Report (NASA 2022b) were previously submitted detailing Center-Wide assessment activities performed at the John F. Kennedy Space Center (KSC) in Florida that identified 33 locations of concern and 19 areas of potential concern at KSC associated with the storage, use, or release of materials containing PFAS. A review of the analytical results from investigation derived waste samples collected in 2020 from the South Repeater Building area indicated concentrations of perfluorooctanesulfonic acid (PFOS) were above Florida Department of Environmental Protection (FDEP) provisional Groundwater Cleanup Target Levels of 70 nanograms per liter (ng/L) at a concentration of 1,750 ng/L. Following this review, the KSC Fire Chief was contacted; the Chief recalled fighting a brush fire in 1998 in the area, during which an unknown volume of aqueous film-forming foam was used to extinguish the fire. The Phase II and Phase III SWMU Assessment Report recommended this area proceed to CS. Historical results in this area are provided in Appendix A . PFAS CS activities were contracted at the South Repeater Building. Initial CS activities were conducted in accordance with the PFAS Assessment and Mitigation Work Plan (AECOM 2022), which was submitted to the NASA Remediation Project Management team and accepted by the team on November 1 and 8, 2021. The objectives of the PFAS CS were to: - - Confirm and begin to assess the extent of PFAS affected media in the South Repeater Building area. - - Identify locations for groundwater, soil, surface water, and soil core sampling. - - Qualitatively characterize the migration potential of released PFAS to environmental media (soil, groundwater, and surface water). The following activities were completed to meet the PFAS CS objectives: - - Installation of monitoring wells via direct push technology (DPT) and rotosonic techniques - - Groundwater, soil, and surface water sampling - - Collection of soil cores to evaluate site lithology - - Development of initial PFAS plume characterization

PFAS↗
DOE OSTI2020

Materials Data on Cs6InAs3 by Materials Project

Cs6InAs3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83 Å. In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.64–2.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI2Br by Materials Project

CsI2Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to six I and four equivalent Br atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.27 Å. There are a spread of Cs–Br bond distances ranging from 3.74–3.91 Å. There are two inequivalent I sites. In the first I site, I is bonded to four equivalent Cs and one I atom to form a mixture of edge and corner-sharing ICs4I trigonal bipyramids. The I–I bond length is 2.86 Å. In the second I site, I is bonded in a 1-coordinate geometry to two equivalent Cs, one I, and one Br atom. The I–Br bond length is 2.86 Å. Br is bonded in a 5-coordinate geometry to four equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2SiO3 by Materials Project

Cs2SiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.00–3.17 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.49 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.27 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.31 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.52 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one CsO4 trigonal pyramid. There is two shorter (1.63 Å) and two longer (1.70 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with two equivalent CsO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Au5O2 by Materials Project

Cs7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Au+0.60- and one O2- atom. There are a spread of Cs–Au bond distances ranging from 3.73–4.13 Å. The Cs–O bond length is 2.97 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.89 Å) and two longer (3.97 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 3.08 Å. In the third Cs1+ site, Cs1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Cs–Au bond lengths are 4.07 Å. Both Cs–O bond lengths are 2.85 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Cs1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Cs1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Cs1+ and one Au+0.60- atom to form corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3GaAs2 by Materials Project

Cs3GaAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.14 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.66–4.23 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two As3- atoms. There are one shorter (3.77 Å) and one longer (3.84 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.58–3.83 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.37–2.49 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.39–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 5-coordinate geometry to four Cs1+ and two equivalent Ga3+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two equivalent Ga3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3ClO by Materials Project

Cs3OCl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Cl1- atoms. The Cs–O bond length is 2.71 Å. There are two shorter (3.64 Å) and two longer (3.65 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 2.99 Å. There are one shorter (3.95 Å) and one longer (4.04 Å) Cs–Cl bond lengths. In the third Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Cs–O bond lengths are 2.94 Å. There are two shorter (3.76 Å) and one longer (3.77 Å) Cs–Cl bond lengths. O2- is bonded to six Cs1+ atoms to form edge-sharing OCs6 octahedra. Cl1- is bonded in a 9-coordinate geometry to nine Cs1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlO3 by Materials Project

Cs3AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.62 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.81–3.21 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.98–3.42 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.24 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.22 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form edge-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Hg27 by Materials Project

(Cs3Hg40)2Hg crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two mercury molecules and one Cs3Hg40 framework. In the Cs3Hg40 framework, Cs is bonded in a 4-coordinate geometry to twenty Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.37 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to three equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.33 Å. In the second Hg site, Hg is bonded in a 4-coordinate geometry to two equivalent Cs and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.10–3.42 Å. In the third Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.30–3.39 Å. In the fourth Hg site, Hg is bonded in a 9-coordinate geometry to one Cs and eight Hg atoms. Both Hg–Hg bond lengths are 3.42 Å. In the fifth Hg site, Hg is bonded in a 9-coordinate geometry to two equivalent Cs and seven Hg atoms. There are one shorter (3.18 Å) and two longer (3.23 Å) Hg–Hg bond lengths. In the sixth Hg site, Hg is bonded in a 6-coordinate geometry to six Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsReBrCl3 by Materials Project

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsI4 by Materials Project

CsI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to ten I atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.49 Å. There are four inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Cs and two I atoms. There are one shorter (2.85 Å) and one longer (3.34 Å) I–I bond lengths. In the second I site, I is bonded to three equivalent Cs and two I atoms to form a mixture of distorted edge and corner-sharing ICs3I2 trigonal bipyramids. The I–I bond length is 3.02 Å. In the third I site, I is bonded in a 3-coordinate geometry to one Cs and two I atoms. The I–I bond length is 2.90 Å. In the fourth I site, I is bonded in a 4-coordinate geometry to three equivalent Cs and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GeO3 by Materials Project

Cs2GeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.99–3.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted CsO5 trigonal bipyramids that share corners with four GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.05–3.21 Å. In the fifth Cs1+ site, Cs1+ is bonded to six O2- atoms to form distorted CsO6 pentagonal pyramids that share corners with three GeO4 tetrahedra, an edgeedge with one CsO6 pentagonal pyramid, edges with two equivalent GeO4 tetrahedra, and an edgeedge with one CsO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.05–3.35 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.67 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CsO6 pentagonal pyramids, corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and an edgeedge with one CsO5 trigonal bipyramid. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one CsO6 pentagonal pyramid, corners with two GeO4 tetrahedra, and corners with two equivalent CsO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one CsO5 trigonal bipyramid, and edges with two equivalent CsO6 pentagonal pyramids. There is two shorter (1.75 Å) and two longer (1.84 Å) Ge–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Cs1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlAs2 by Materials Project

Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Al–As bond distances ranging from 2.39–2.48 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗