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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaIn2Rh by Materials Project

CaRhIn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 2-coordinate geometry to three Rh and ten In atoms. There are a spread of Ca–Rh bond distances ranging from 3.05–3.26 Å. There are a spread of Ca–In bond distances ranging from 3.34–3.57 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to three Rh and ten In atoms. There are a spread of Ca–Rh bond distances ranging from 2.93–3.17 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.48 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Rh–In bond distances ranging from 2.75–2.83 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Rh–In bond distances ranging from 2.77–2.81 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Ca, three Rh, and four In atoms. There are a spread of In–In bond distances ranging from 3.10–3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2(SiO3)3 by Materials Project

NaCa2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.45 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Ca, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one Si atom. In the fifth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the sixth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two trioxidane molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.68 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2AlP2O9 by Materials Project

Ca2AlP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ca–O bond distances ranging from 2.32–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ca and one P atom. In the third O site, O is bonded in a linear geometry to one Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to two equivalent Al and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3SiO4F by Materials Project

Ca3SiO4F is Ilmenite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. There are one shorter (2.38 Å) and one longer (2.65 Å) Ca–F bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to four O and two equivalent F atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.43 Å. There are one shorter (2.48 Å) and one longer (2.57 Å) Ca–F bond lengths. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.68 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form OCa3Si tetrahedra that share corners with six equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 9–60°. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. F is bonded to six Ca atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si tetrahedra and faces with two equivalent FCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2ZnGa3 by Materials Project

Ca2ZnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.21 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. Zn is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Zn–Ga bond distances ranging from 2.61–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Zn, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight water dihydrate molecules and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 hexagonal pyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.65 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.63 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid and corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 hexagonal pyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si tetrahedra. In the ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NbO6F by Materials Project

Ca2NbO6F crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.40 Å) and two longer (2.54 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.30 Å. In the second Ca site, Ca is bonded in a distorted body-centered cubic geometry to six O and two equivalent F atoms. There are four shorter (2.54 Å) and two longer (2.57 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.23 Å. Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Nb atom. In the second O site, O is bonded in a water-like geometry to two equivalent Ca atoms. In the third O site, O is bonded to two equivalent Ca and two equivalent Nb atoms to form distorted OCa2Nb2 trigonal pyramids that share corners with two equivalent FCa4 tetrahedra, corners with four equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one FCa4 tetrahedra. F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with four equivalent FCa4 tetrahedra, corners with two equivalent OCa2Nb2 trigonal pyramids, and an edgeedge with one OCa2Nb2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2021

FY2020 Savannah River Site Composite Analysis Annual Summary Review

This document provides the Department of Energy (DOE) Order 435.1 and its manual, Radioactive Waste Management (DOE 2021a, 2021b) required Annual Review for the Savannah River Site (SRS) Composite Analysis (CA). Progress made to-date toward addressing the secondary issue from the LFRG review of the 2010 SRS CA has focused primarily upon inventory estimate improvements. Inventory impacts dose in a linear fashion and reduces the uncertainty with the CA conclusions. Maintenance items are addressed, as funding allows, based on the relative risk associated with meeting the performance objectives. Currently, there is minimal risk in exceeding the DOE 100 mrem/yr CA primary dose limit or the DOE 30 mrem/yr dose constraint (administrative limit). Proposed activities, discoveries, new information and changes potentially affecting the 2010 SRS CA are documented in this and earlier Annual Summary reports, and a consolidated list of changes since the 2010 CA is documented in this report. The impact to the CA of changes arising from updated performance assessment (PA) baselines [i.e., Saltstone Disposal Facility (SDF), E-Area Low-Level Waste Facility (ELLWF), and F & H Tank Farm (FTF & HTF) closures] is expected to be minor for the following reasons: The primary contributors to the SRS CA dose impact at the Upper Three Runs (UTR) point of assessment (POA) are the H-Canyon and Mixed Waste Management Facility (MWMF), contributing 68% and 9%, respectively, to the dose impact at that POA. The combined contribution to the UTR dose impact from all PA’s (SDF, ELLWF, FTF and HTF) is ~2% of this total. The 2010 SRS CA model validation performed indicates that the CA projected dose, while generally conservative, provides a reasonable representation of the maximum annual doses. Doses evaluated are well below the SRS established 15 mrem/yr administrative limit (Crapse et al. 2011). Based on the assessment presented within this annual review and collective engineering judgement, the conclusions of the 2010 SRS CA remain valid and there is reasonable assurance that SRS will meet the performance objectives delineated in DOE Manual 435.1-1. The 2010 SRS CA should be updated to incorporate PA changes, proposed changes to inventories and sources and model improvements accumulated since the 2010 CA. The timing will be dependent on the completion of the ongoing E-Area PA revision.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

ZeroCAL: Eliminating Carbon Dioxide Emissions from Limestone’s Decomposition to Decarbonize Cement Production

Limestone (calcite, CaCO 3 ) is an abundant and cost-effective source of calcium oxide (CaO) for cement and lime production. However, the thermochemical decomposition of limestone (~800 °C, 1 bar) to produce lime (CaO) results in substantial carbon dioxide (CO 2(g) ) emissions and energy use, i.e., ~1 tonne [t] of CO 2 and ~1.4 MWh per t of CaO produced. Here, we describe a new pathway to use CaCO 3 as a Ca source to make hydrated lime (portlandite, Ca(OH) 2 ) at ambient conditions (p, T) while nearly eliminating process CO 2(g) emissions (as low as 1.5 mol. % of the CO 2 in the precursor CaCO 3 , equivalent to 9 kg of CO 2(g) per t of Ca(OH) 2 ) within an aqueous flowelectrolysis/ pH-swing process that coproduces hydrogen (H 2(g) ) and oxygen (O 2(g) ). Because Ca(OH) 2 is a zero-carbon precursor for cement and lime production, this approach represents a significant advancement in the production of zero-carbon cement. The Zero CArbon Lime (ZeroCAL) process includes dissolution, separation/recovery, and electrolysis stages according to the following steps: (Step 1) chelator (e.g., ethylenediaminetetraacetic acid, EDTA)-promoted dissolution of CaCO 3 and complexation of Ca 2+ under basic (>pH 9) conditions, (Step 2a) Ca enrichment and separation using nanofiltration (NF), which allows separation of the Ca-EDTA complex from the accompanying bicarbonate (HCO 3 – ) species, (Step 2b) acidity-promoted decomplexation of Ca from EDTA, which allows near-complete chelator recovery and the formation of a Ca-enriched stream, and (Step 3) rapid precipitation of Ca(OH) 2 from the Ca-enriched stream using electrolytically produced alkalinity. These reactions can be conducted in a seawater matrix yielding coproducts including hydrochloric acid (HCl) and sodium bicarbonate (NaHCO 3 ), resulting from electrolysis and limestone dissolution, respectively. Careful analysis of the reaction stoichiometries and energy balances indicates that approximately 1.35 t of CaCO 3 , 1.09 t of water, 0.79 t of sodium chloride (NaCl), and ~2 MWh of electrical energy are required to produce 1 t of Ca(OH) 2 , with significant opportunity for process intensification. This approach has major implications for decarbonizing cement production within a paradigm that emphasizes the use of existing cement plants and electrification of industrial operations, while also creating approaches for alkalinity production that enable cost-effective and scalable CO 2 mineralization via Ca(OH) 2 carbonation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Potential mechanisms of cytosolic calcium modulation in interferon-gamma treated U937 cells

The ability of interferon-gamma (IFN-gamma) to alter cytoplasmic Ca(2+) content in the monocytelike cell line U937 was investigated, using a slow Ca-channel blocker, diltiazem. In addition, the Ca-ATPase and the Ca-uptake activities were measured in isolated U937 membranes, together with the effect of inositol trisphosphate (IP3) upon the Ca(2+) release from Ca-loaded membranes. The addition of 50 U/ml INF-gamma to U937 cultures was found to increase internal Ca(2+) by about 100 percent within 3 min. The increase was significantly reduced by incubation in Ca-free buffer or by the addition of diltiazem. A crude membrane preparation from U937 cells was found to contain significant amounts of Ca-ATPase activity and to sequester Ca(2+) to a level of 8 nmol/mg in 30 sec; the addition of IP3 induced release of a portion of the sequestered Ca(2+) which was then resequestered. The results suggest that IFN-gamma causes an increase of cytoplasmic Ca(2+), in part, by the IP3-induced release from the internal storage sites and, in part, from the entry of extracellular Ca through slow channels.

Klein, Jon B.↗
NASA NTRS2000

Contractile reserve and intracellular calcium regulation in mouse myocytes from normal and hypertrophied failing hearts

Mouse myocyte contractility and the changes induced by pressure overload are not fully understood. We studied contractile reserve in isolated left ventricular myocytes from mice with ascending aortic stenosis (AS) during compensatory hypertrophy (4-week AS) and the later stage of early failure (7-week AS) and from control mice. Myocyte contraction and [Ca(2+)](i) transients with fluo-3 were measured simultaneously. At baseline (0.5 Hz, 1.5 mmol/L [Ca(2+)](o), 25 degrees C), the amplitude of myocyte shortening and peak-systolic [Ca(2+)](i) in 7-week AS were not different from those of controls, whereas contraction, relaxation, and the decline of [Ca(2+)](i) transients were slower. In response to the challenge of high [Ca(2+)](o), fractional cell shortening was severely depressed with reduced peak-systolic [Ca(2+)](i) in 7-week AS compared with controls. In response to rapid pacing stimulation, cell shortening and peak-systolic [Ca(2+)](i) increased in controls, but this response was depressed in 7-week AS. In contrast, the responses to both challenge with high [Ca(2+)](o) and rapid pacing in 4-week AS were similar to those of controls. Although protein levels of Na(+)-Ca(2+) exchanger were increased in both 4-week and 7-week AS, the ratio of SR Ca(2+)-ATPase to phospholamban protein levels was depressed in 7-week AS compared with controls but not in 4-week AS. This was associated with an impaired capacity to increase sarcoplasmic reticulum Ca(2+) load during high work states in 7-week AS myocytes. In hypertrophied failing mouse myocytes, depressed contractile reserve is related to an impaired augmentation of systolic [Ca(2+)](i) and SR Ca(2+) load and simulates findings in human failing myocytes.

Non-NASA Center↗
DOE OSTI2020

Materials Data on Ca5(GaN2)2 by Materials Project

Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.47 Å. Ga is bonded in a water-like geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ga–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3Ag by Materials Project

Ca2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ag and eight Si atoms to form a mixture of face and edge-sharing CaSi8Ag4 cuboctahedra. All Ca–Ag bond lengths are 3.24 Å. All Ca–Si bond lengths are 3.27 Å. In the second Ca site, Ca is bonded to two equivalent Ag and ten Si atoms to form a mixture of face and edge-sharing CaSi10Ag2 cuboctahedra. Both Ca–Ag bond lengths are 3.26 Å. There are a spread of Ca–Si bond distances ranging from 3.17–3.28 Å. Ag is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two Si atoms. There are one shorter (2.33 Å) and one longer (2.34 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ca, one Ag, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPt)2 by Materials Project

Ca3(PtGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pt and five Ga atoms. There are a spread of Ca–Pt bond distances ranging from 3.02–3.13 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ga atoms. All Ca–Pt bond lengths are 3.15 Å. There are two shorter (3.07 Å) and one longer (3.21 Å) Ca–Ga bond lengths. Pt is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pt atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPd)2 by Materials Project

Ca3(PdGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pd and five Ga atoms. There are a spread of Ca–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pd and three equivalent Ga atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Ca–Pd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.07–3.21 Å. Pd is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga3Ir2 by Materials Project

Ca3Ir2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Ir and seven Ga atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.22 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.46 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ir and five Ga atoms. There are two shorter (3.16 Å) and two longer (3.38 Å) Ca–Ir bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.96–3.41 Å. Ir is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Al14O33 by Materials Project

Ca12Al14O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.57 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.53 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the sixth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.52 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.54 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. There are fourteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.74 Å) and three longer (1.79 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. All Al–O bond lengths are 1.76 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are thirty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with eight OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and edges with two OCa2Al2 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners

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