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DOE OSTI2020

Materials Data on Na4Ca4Ti4Si4O22F3 by Materials Project

Na4Ca4Ti4Si4O22F3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.55–2.75 Å. There are one shorter (2.15 Å) and one longer (2.22 Å) Na–F bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Na–O bond distances ranging from 2.55–2.75 Å. There are one shorter (2.15 Å) and one longer (2.22 Å) Na–F bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. The Ca–F bond length is 2.25 Å. In the second Ca site, Ca is bonded to five O and one F atom to form distorted CaO5F octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent CaO5F octahedra, and edges with two TiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. The Ca–F bond length is 2.24 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two SiO4 tetrahedra, and edges with two CaO5F octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra, corners with four CaO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the third O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ti atoms. In the fifth O site, O is bonded to two Ca and two Ti atoms to form distorted OCa2Ti2 tetrahedra that share corners with two equivalent FNa2Ca2 tetrahedra. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ti atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Ti, and one Si atom. There are two inequivalent F sites. In the first F site, F is bonded to four Na atoms to form corner-sharing FNa4 tetrahedra. In the second F site, F is bonded to two Na and two Ca atoms to form FNa2Ca2 tetrahedra that share corners with two equivalent OCa2Ti2 tetrahedra and corners with two equivalent FNa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca17Al12O36 by Materials Project

Na2Ca17Al12O36 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.66 Å. There are seventeen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.60 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six AlO4 tetrahedra and edges with two CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.53 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, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.52 Å. In the eighth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with six AlO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.22–2.62 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.63 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the fourteenth 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 2.35–2.95 Å. In the fifteenth 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 2.37–2.93 Å. In the sixteenth 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 2.35–2.92 Å. In the seventeenth 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 2.40–2.92 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. 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 a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two CaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the eighth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the ninth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted corner-sharing OCa3Al tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Al3+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Al3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Ca2+, and two Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Al3+ atom. In th

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hanford Site Composite Analysis Special Analysis: Inventory and Solid Waste Release Modeling for the LLBG Sensitivity Case - UCAQ-22-01 Inventory Discrepancies for 218-E-12B, 218-W-3A, and 218-W-3AE in the Hanford Site Composite Analysis

This environmental calculation file (ECF) documents the methodologies, assumptions, and results of four sensitivity analyses that reevaluate the representativeness of solid-waste radionuclide inventory and release rate from three solid waste sites included in the recently completed Hanford Site Composite Analysis (CA) (DOE-RL-2019-52, Composite Analysis for Low-Level Waste Disposal in the Hanford Site Central Plateau (FY 2020), Rev. 1) (hereinafter called the CA Update). Specifically, this ECF reevaluates the representativeness of the base case inventory and radionuclide waste release rates from three solid waste sites (i.e., 218-E-12B, 218-W-3A, and 218-W-3AE) and two radionuclides (i.e., carbon-14 [C-14] and technetium-99 [Tc-99]). These three waste sites and two radionuclides were identified as being the most significant contributors to groundwater contamination and dose in the CA Update for the Inner Area boundary at times periods after the compliance period. This ECF first evaluates the representativeness of the C-14 and Tc-99 inventory and second, radionuclide release rates for the three waste sites1. If the inventory and release rates assumed in the CA Update are determined to be not representative, as hypothesized in the CA Update, then this ECF evaluates the impact of more representative inventories and release rates on the transfer of radionuclides to the vadose zone. The four analyses described in this ECF are as follows: 1) 218-E-12B C-14 Inventory and Release Rate Sensitivity Case – Determine the representativeness of the C-14 inventory and associated waste release rate from the 218-E-12B waste site assumed in the CA Update. If the inventory and associated waste release are more appropriately characterized as being different from the assumptions in the CA Update, then update the predicted C-14 release rate and compare the results to the results presented in the CA Update (DOE/RL-2019-52); 2) 218-W-3A C-14 Inventory and Release Rate Sensitivity Case – Determine the representativeness of the C-14 inventory and associated waste release rate from the 218-W-3A waste site assumed in the CA Update. If the inventory and associated waste release are more appropriately characterized as being different from the assumptions in the CA Update, then update the predicted C-14 release rate and compare the results to the results presented in the CA Update (DOE/RL-2019-52); 3) 218-W-3AE Tc-99 Release Rate Sensitivity Case – Determine the representativeness of the Tc-99 inventory and associated waste release rate from the 218-W-3AE waste site assumed in the CA Update. If the inventory and associated waste release are more appropriately characterized as being different from the assumptions in the CA Update, then update the predicted Tc-99 release rate and compare the results to the results presented in the CA Update (DOE/RL-2019-52); 4) 218-W-3AE Tc-99 Release Footprint Sensitivity Case – Determine the representativeness of the Tc-99 waste area footprint for the 218-W-3AE waste site assumed in the CA Update. If the footprint of the waste is more appropriately characterized as being different from the assumptions in the CA Update, then update the predicted Tc-99 release rate and compare the results to the result presented in the CA Update (DOE/RL-2019-52).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1996

Dual Regulation of a Chimeric Plant Serine/Threonine Kinase by Calcium and Calcium/Calmodulin

A chimeric Ca(2+)/calmodulin-dependent protein kinase (CCaMK) gene characterized by a catalytic domain, a calmodulin-binding domain, and a neural visinin-like Ca(2+)-binding domain was recently cloned from plants. The Escherichia coli-expressed CCaMK phosphorylates various protein and peptide substrates in a Ca(2+)/calmodulin-dependent manner. The calmodulin-binding region of CCAMK has similarity to the calmodulin-binding region of the alpha-subunit of multifunctional Ca(2+)/calmodulin-dependent protein kinase (CaMKII). CCaMK exhibits basal autophosphorylation at the threonine residue(s) (0.098 mol of P-32/mol) that is stimulated 3.4-fold by Ca(2+) (0.339 mol of P-32/mol), while calmodulin inhibits Ca(2+)-stimulated autophosphorylation to the basal level. A deletion mutant lacking the visinin-like domain did not show Ca(2+)-simulated autophosphorylation activity but retained Ca(2+)/calmodulin-dependent protein kinase activity at a reduced level. Ca(2+)-dependent mobility shift assays using E.coli-expressed protein from residues 358-520 revealed that Ca(2+) binds to the visinin-like domain. Studies with site-directed mutants of the visinin-like domain indicated that EF-hands II and III are crucial for Ca(2+)-induced conformational changes in the visinin-like domain. Autophosphorylation of CCaMK increases Ca(2+)/calmodulin-dependent protein kinase activity by about 5-fold, whereas it did not affect its C(2+)-independent activity. This report provides evidence for the existence of a protein kinase in plants that is modulated by Ca(2+) and Ca(2+)/calmodulin. The presence of a visinin-like Ca(2+)-binding domain in CCaMK adds an additional Ca(2+)-sensing mechanism not previously known to exist in the Ca(2+)/calmodulin-mediated signaling cascade in plants.

Takezawa, D.↗
DOE OSTI2020

Materials Data on Ca5P12Rh19 by Materials Project

Ca5Rh19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Rh and six P atoms. There are a spread of Ca–Rh bond distances ranging from 3.06–3.36 Å. All Ca–P bond lengths are 3.04 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Rh and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.20 Å) Ca–Rh bond lengths. All Ca–P bond lengths are 2.98 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Rh–P bond lengths are 2.30 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are a spread of Rh–Rh bond distances ranging from 2.79–2.91 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Rh–P bond lengths. In the third Rh site, Rh is bonded in a 12-coordinate geometry to three Ca, five Rh, and four P atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Rh–Rh bond lengths. There are a spread of Rh–P bond distances ranging from 2.31–2.54 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ca, four equivalent Rh, and four P atoms. There are two shorter (2.35 Å) and two longer (2.36 Å) Rh–P bond lengths. In the fifth Rh site, Rh is bonded in a distorted single-bond geometry to six Rh and five P atoms. There are one shorter (2.29 Å) and four longer (2.79 Å) Rh–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5P12Ir19 by Materials Project

Ca5Ir19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to ten Ir and six P atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.41 Å. There are two shorter (2.99 Å) and four longer (3.05 Å) Ca–P bond lengths. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.17 Å) Ca–Ir bond lengths. All Ca–P bond lengths are 2.96 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ca and three equivalent P atoms. All Ir–P bond lengths are 2.29 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.82–2.96 Å. There are a spread of Ir–P bond distances ranging from 2.39–2.44 Å. In the third Ir site, Ir is bonded in a 12-coordinate geometry to three Ca, five Ir, and four P atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.61 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Ca, six Ir, and four P atoms. Both Ir–Ir bond lengths are 2.98 Å. There are two shorter (2.36 Å) and two longer (2.42 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (2.29 Å) and four longer (2.88 Å) Ir–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to four equivalent Ca and five Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sn5Pt3 by Materials Project

Ca2Pt3Sn5 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 8-coordinate geometry to two equivalent Pt and six Sn atoms. Both Ca–Pt bond lengths are 3.26 Å. There are a spread of Ca–Sn bond distances ranging from 3.24–3.28 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to five Pt and eight Sn atoms. There are a spread of Ca–Pt bond distances ranging from 2.95–3.39 Å. There are a spread of Ca–Sn bond distances ranging from 3.20–3.45 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three Ca and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.68–2.85 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.78–2.92 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ca, three equivalent Pt, and one Sn atom. The Sn–Sn bond length is 3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ca and four Pt atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ca and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ca and four Pt atoms. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to four Ca, three Pt, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Nb2O9 by Materials Project

Ca4Nb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 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 2.27–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the fifth 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 2.33–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Ca–O bond distances ranging from 2.29–2.37 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 2.23–2.74 Å. In the ninth 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 2.35–2.81 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ca–O bond distances ranging from 2.28–2.37 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 2.27–2.63 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the thirteenth 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 2.27–2.91 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.91 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.46 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.42 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Nb–O bond distances ranging from 1.91–2.47 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three CaO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Nb–O bond distances ranging from 1.90–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of Nb–O bond distances ranging from 1.92–2.24 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.98–2.24 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.22 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb tetrahedra. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded to two Ca2+ and two Nb5+ atoms to form distorted corner-sharing OCa2Nb2 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to three Ca2+ and one Nb5+ atom to form distorted corner-sharing OCa3Nb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Ca2+ and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca21(Zn18Ni)2 by Materials Project

Ca21Ni2Zn36 is Hexagonal Laves-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a hexagonal planar geometry to six equivalent Zn atoms. All Ca–Zn bond lengths are 3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.22–3.37 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.25 Å. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Zn atoms. All Ca–Zn bond lengths are 3.15 Å. Ni is bonded to twelve Zn atoms to form NiZn12 cuboctahedra that share corners with six equivalent ZnCa5Zn6Ni cuboctahedra and faces with twelve ZnCa5Zn6Ni cuboctahedra. There are six shorter (2.55 Å) and six longer (2.65 Å) Ni–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to seven Ca and three Zn atoms. There are one shorter (2.72 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form ZnCa5Zn6Ni cuboctahedra that share corners with seven ZnCa5Zn6Ni cuboctahedra, edges with three equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with thirteen ZnCa5Zn6Ni cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.65–2.77 Å. In the third Zn site, Zn is bonded to five Ca, one Ni, and six Zn atoms to form distorted ZnCa5Zn6Ni cuboctahedra that share a cornercorner with one NiZn12 cuboctahedra, corners with five ZnCa5Zn6Ni cuboctahedra, edges with two equivalent ZnCa5Zn6Ni cuboctahedra, a faceface with one NiZn12 cuboctahedra, and faces with eighteen ZnCa5Zn6Ni cuboctahedra. There are one shorter (2.57 Å) and two longer (2.78 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Pb3 by Materials Project

Ca5Pb3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.24–3.72 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.26–3.70 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.39–3.45 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Ca–Pb bond distances ranging from 3.26–3.65 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4MgAl3 by Materials Project

Ca4Al3Mg crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Ca–Al bond distances ranging from 3.22–3.63 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Ca–Al bond distances ranging from 3.25–3.44 Å. In the third Ca site, Ca is bonded in a 2-coordinate geometry to six Al atoms. There are a spread of Ca–Al bond distances ranging from 3.17–3.50 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to four Al atoms. There are a spread of Ca–Al bond distances ranging from 3.21–3.39 Å. Mg is bonded in a distorted linear geometry to two equivalent Al atoms. Both Mg–Al bond lengths are 2.82 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to eight Ca and four Al atoms to form a mixture of distorted corner, edge, and face-sharing AlCa8Al4 cuboctahedra. There are two shorter (2.75 Å) and two longer (2.93 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Ca and two equivalent Mg atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to eight Ca and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10P6SO24 by Materials Project

Ca10(PO4)6S crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.32–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.92 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.88 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth 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 2.38–2.67 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.33–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.91 Å. There are a spread of Ca–O bond distances ranging from 2.29–3.04 Å. In the eighth 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 2.37–2.59 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.62 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The Ca–S bond length is 2.94 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. S2- is bonded in a distorted octahedral geometry to six Ca2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10P6ClO24F by Materials Project

Ca10P6O24ClF crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.29–2.75 Å. The Ca–Cl bond length is 2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.37–2.82 Å. The Ca–F bond length is 2.36 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.47 Å) and three longer (2.84 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.74 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.83 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.86 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.77 Å. The Ca–Cl bond length is 2.68 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. The Ca–F bond length is 2.35 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.72 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.84 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ca–O bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. 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 in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one F1- atom. The Cl–F bond length is 2.89 Å. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ca2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ca2+ and one Cl1- atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ca2Zn5Fe3O14 by Materials Project

Ba2Ca2Fe3Zn5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.99 Å. There are two inequivalent Ca sites. In the first 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 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.99 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.93 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.32 Å. In the third Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.96 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.35 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Fe, and two Zn atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Zn atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, one Fe, and one Zn atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, two equivalent Fe, and one Zn atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ba, two equivalent Ca, and one Fe atom. In the seventh O site, O is bonded to two Ba, one Ca, and one Zn atom to form distorted edge-sharing OBa2CaZn tetrahedra. In the eighth O site, O is bonded to two Ba, one Fe, and one Zn atom to form distorted edge-sharing OBa2ZnFe tetrahedra. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to one Ba, one Ca, one Fe, and two Zn atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to one Ba, one Ca, and two Zn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, two Fe, and one Zn atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Al11Si13Ag7O48 by Materials Project

Ca2Ag7Al11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.48 Å. In the second Ca site, Ca is bonded in a pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.54 Å. There are seven inequivalent Ag sites. In the first Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.17–2.50 Å. In the second Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.18–2.47 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.57 Å. In the fourth Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ag–O bond distances ranging from 2.26–2.66 Å. In the fifth Ag site, Ag is bonded in a distorted L-shaped geometry to two O atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) Ag–O bond lengths. In the sixth Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.48 Å. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.20–2.44 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.83 Å. In the seventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.85 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.86 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.66 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-eight 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 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 bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to one Ag, one Al, and one Si atom. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the twenty-fifth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Al atoms. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-third O site, O is bonded in a 2-coordinate geometry to one Ag and two Al atoms. In the thirty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a linear geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fortieth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Ag, one Al, and one Si atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2FeRhO6 by Materials Project

Ca2FeRhO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.13 Å. Rh is bonded to six O atoms to form RhO6 octahedra that share a faceface with one FeO6 pentagonal pyramid. There are a spread of Rh–O bond distances ranging from 1.94–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the third O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of face, edge, and corner-sharing OCa3FeRh square pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one Fe, and one Rh atom. In the fifth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids. In the sixth O site, O is bonded to three Ca, one Fe, and one Rh atom to form a mixture of distorted face, edge, and corner-sharing OCa3FeRh square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuRhO6 by Materials Project

Ca2RhCuO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.80 Å. Rh is bonded in an octahedral geometry to six O atoms. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Cu–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the second O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Rh atom. In the fourth O site, O is bonded to three Ca, one Rh, and one Cu atom to form a mixture of distorted corner and face-sharing OCa3CuRh trigonal bipyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Rh, and one Cu atom. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Rh, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa7FeCo7O24 by Materials Project

SrCa7FeCo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are nine shorter (2.71 Å) and three longer (2.72 Å) Sr–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.71 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.71 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, a faceface with one FeO6 octahedra, and faces with seven CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.69 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 1.93 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is three shorter (1.87 Å) and three longer (1.89 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ca, one Fe, and one Co atom to form distorted OCa4FeCo octahedra that share corners with ten OSrCa3FeCo octahedra and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the second O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the third O site, O is bonded in a distorted linear geometry to four Ca and two Co atoms. In the fourth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with fourteen OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with six OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with fourteen OCa4FeCo octahedra, edges with four OSrCa3FeCo octahedra, and faces with five OCa4FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixth O site, O is bonded to one Sr, three Ca, and two Co atoms to form distorted OSrCa3Co2 octahedra that share corners with sixteen OCa4FeCo octahedra, edges with four equivalent OSrCa3Co2 octahedra, and faces with four OSrCa3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗