A Spatio-temporal Model to estimate West Nile virus cases in Ontario, CA
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Mathematics↗
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H2@Scale CRADA: CA Research Consort. (Ref. Station, Fueling Perf. Test Device, Station Cap Model)
In support of DOE's H2@Scale initiative, this project leverages with national lab capabilities at SNL, NREL, and ANL with collaboration and funding cost share from California agencies (CEC, South Coast AQMD, and GO-Biz) to enable the build-out of heavy-duty (HD) hydrogen fueling stations with large dispensing capacity and high flow rates by providing tools and information that lead to more efficient design, acceptance, and commissioning. In this presentation, we describe the progress as related to the subtasks of: HD Reference Station Design, HD Station Test Device Design, and the Station Capacity Model.
AMR↗
10826-ECC-CA-FY24Q1-BP1Q3
Emerald Cities Collaborative (ECC) is piloting a replicable model to increase the supply and diversity of technicians entering the solar/electrical workforces to meet demand for renewable energy, electrification, and energy efficiency.
14 SOLAR ENERGY↗
Materials Data on Ca7Ge by Materials Project
Ca7Ge is beta-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with twelve equivalent CaCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, faces with six equivalent GeCa12 cuboctahedra, and faces with twelve CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. In the third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the ninth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the tenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eleventh Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twelfth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the thirteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fourteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the fifteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the sixteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the seventeenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the eighteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the nineteenth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twentieth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-first Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-second Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. The Ca–Ca bond length is 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-third Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fourth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa10Ge2 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa12 cuboctahedra. All Ca–Ca bond lengths are 3.72 Å. Both Ca–Ge bond lengths are 3.72 Å. In the twenty-fifth Ca site, Ca is bonded to ten Ca and two equivalent Ge atoms to form distorted CaCa10Ge2 cuboctahedra that share corners with twelve CaCa10Ge2 cuboctahedra, edges with four equivalent GeCa12 cuboctahedra, edges with twenty CaCa12 cuboctahedra, faces with two equivalent GeCa12 cuboctahedra, and faces with sixteen CaCa10Ge2 cuboctahedra. Both Ca–Ge bond lengths are 3.72 Å. Ge is bonded to twelve Ca atoms to form distorted GeCa12 cuboctahedra that share corners with twelve equivalent GeCa12 cuboctahedra, edges with twenty-four CaCa10Ge2 cuboctahedra, and faces with eighteen CaCa10Ge2 cuboctahedra.
36 MATERIALS SCIENCE↗
Materials Data on Ca6MnAl11 by Materials Project
Ca6MnAl11 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the seventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.38 Å) and three longer (3.48 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.32–3.36 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.34 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the ninth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.33 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the tenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the eleventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the twelfth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the thirteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the fourteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the fifteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the sixteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the seventeenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the eighteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the nineteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.26 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twentieth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.25 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.35 Å. In the twenty-fourth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are nine shorter (3.31 Å) and three longer (3.35 Å) Ca–Al bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6MnAl5 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Mn2Al4 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.78 Å) Mn–Al bond lengths. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Mn2Al4 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Al6 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fourth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the sixth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the seventh Al site, Al is bonded to six Ca, two Mn, and four equivalent Al atoms to form AlCa6Mn2Al4 cuboctahedra that share corners with four MnCa6Al6 cuboctahedra, corners with fourteen AlCa6MnAl5 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with six MnCa6Al6 cuboctahedra, and faces with twelve AlCa6MnAl5 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the ninth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.91 Å. In the tenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fourteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fifteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with fifteen AlCa6MnAl5 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, a faceface with one MnCa6Al6 cuboctahedra, and faces with eighteen AlCa6MnAl5 cuboctahedra. In the sixteenth Al site, Al is bonded to six Ca an
36 MATERIALS SCIENCE↗
Materials Data on Na2Ca29ZrSi16(O7F2)8 by Materials Project
Na2Ca29ZrSi16(O7F2)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are a spread of Na–F bond distances ranging from 2.28–2.57 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of Na–O bond distances ranging from 2.42–2.81 Å. There are a spread of Na–F bond distances ranging from 2.39–2.64 Å. There are twenty-nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–F bond length is 2.44 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. The Ca–F bond length is 2.30 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.25–2.74 Å. The Ca–F bond length is 2.27 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.35 Å) and one longer (2.66 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.37 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.37–2.61 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.32 Å) and one longer (2.39 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.23–2.27 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to one Si, six O, and one F atom. The Ca–Si bond length is 2.98 Å. There are a spread of Ca–O bond distances ranging from 2.39–3.10 Å. The Ca–F bond length is 2.85 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. The Ca–F bond length is 2.45 Å. In the ninth Ca site, Ca is bonded in a 4-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. The Ca–F bond length is 2.22 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. There are one shorter (2.40 Å) and one longer (2.67 Å) Ca–F bond lengths. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. The Ca–F bond length is 2.31 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.56 Å. The Ca–F bond length is 2.30 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to four O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.66 Å. There are one shorter (2.29 Å) and one longer (2.44 Å) Ca–F bond lengths. In the fourteenth Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are two shorter (2.35 Å) and one longer (2.50 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.25–2.84 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.13–2.28 Å. In the sixteenth Ca site, Ca is bonded in a 7-coordinate geometry to one Si, four O, and two F atoms. The Ca–Si bond length is 2.87 Å. There are a spread of Ca–O bond distances ranging from 2.25–2.71 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Ca–F bond lengths. In the seventeenth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–F bond length is 2.63 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. The Ca–F bond length is 2.17 Å. In the nineteenth Ca site, Ca is bonded to three O and three F atoms to form distorted CaO3F3 pentagonal pyramids that share corners with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are a spread of Ca–F bond distances ranging from 2.24–2.52 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.49 Å. There are one shorter (2.39 Å) and one longer (2.40 Å) Ca–F bond lengths. In the twenty-first Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.34–2.47 Å. The Ca–F bond length is 2.44 Å. In the twenty-second Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.20–2.51 Å. The Ca–F bond length is 2.38 Å. In the twenty-third Ca site, Ca is bonded in a 7-coordinate geometry to one Si, five O, and one F atom. The Ca–Si bond length is 2.86 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.79 Å. The Ca–F bond length is 2.75 Å. In the twenty-fourth Ca site, Ca is bonded in a 4-coordinate geometry to three O and two F atoms. There are a spread of Ca–O bond distances ranging from 2.31–3.11 Å. There are one shorter (2.21 Å) and one longer (2.35 Å) Ca–F bond lengths. In the twenty-fifth Ca site, Ca is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Ca–O bond distances ranging from 2.30–2.58 Å. The Ca–F bond length is 2.22 Å. In the twenty-sixth Ca site, Ca is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.36 Å) and one longer (2.52 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.27–2.30 Å. In the twenty-seventh Ca site, Ca is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.60 Å. In the twenty-eighth Ca site, Ca is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. The Ca–F bond length is 2.26 Å. In the twenty-ninth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.31–3.03 Å. The Ca–F bond length is 2.42 Å. Zr is bonded to six O and one F atom to form distorted ZrO6F pentagonal bipyramids that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.26 Å. The Zr–F bond length is 2.18 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one ZrO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.74 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.65–1.75 Å. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the tenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.78 Å. In the eleventh Si site, Si is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.83 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the thirteenth Si site, Si is bonded in a 3-coordinate geometry to two O and one F atom. There is one shorter (1.64 Å) and one longer (1.69 Å) Si–O bond length. The Si–F bond length is 1.88 Å. In the fourteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6F pentagonal bipyramid, a cornercorner with one CaO3F3 pentagonal pyramid, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifteenth Si site, Si is bonded in a distorted trigonal non-coplanar geometry to one Ca and three O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.80 Å. In the sixteenth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ca, one Si, and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded to one Na, two Ca, and one Si atom to form distorted ONaCa2Si trigonal pyramids that share a cornercorner with one OCa3O tetrahedra, a cornercorner with one FCa4 tetrahedra, an edgeedge with one ONaCaZrSi tetrahedra, and edges with two FNaCa3 tetrahedra. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with three FNaCa3 tetrahedra and an edgeedge with one OCa3Si tetrahedra. In the ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O
36 MATERIALS SCIENCE↗
Materials Data on Ca18Eu2P12(SO16)3 by Materials Project
Ca18Eu2P12(SO16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.95 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.82 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.75 Å. In the fourth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.51 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. In the sixth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.99 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the eighth Ca site, Ca is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.80 Å. In the ninth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.81 Å. In the tenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.83 Å. In the eleventh Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.38–3.01 Å. In the twelfth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.31–2.50 Å. In the thirteenth Ca site, Ca is bonded in a 5-coordinate geometry to one S and five O atoms. The Ca–S bond length is 3.00 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Ca–S bond lengths. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fifteenth Ca site, Ca is bonded in a 5-coordinate geometry to two S and five O atoms. Both Ca–S bond lengths are 3.02 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. In the sixteenth 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 2.35–2.75 Å. In the seventeenth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the eighteenth Ca site, Ca is bonded in a 6-coordinate geometry to one S and five O atoms. The Ca–S bond length is 2.93 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to two S and six O atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Eu–S bond lengths. There are a spread of Eu–O bond distances ranging from 2.39–3.17 Å. In the second Eu site, Eu is bonded in a 5-coordinate geometry to two S and six O atoms. Both Eu–S bond lengths are 2.92 Å. There are a spread of Eu–O bond distances ranging from 2.40–3.17 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are three inequivalent S sites. In the first S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. In the second S site, S is bonded in an octahedral geometry to six Ca atoms. In the third S site, S is bonded to four Ca and two Eu atoms to form face-sharing SCa4Eu2 octahedra. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to two Ca, one Eu, and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Eu, and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the forty-seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom.
36 MATERIALS SCIENCE↗
Materials Data on Na3Ca18Fe(PO4)14 by Materials Project
Na3Ca18Fe(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.47 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are eighteen 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 2.32–2.77 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 2.35–2.86 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 2.32–2.77 Å. In the fourth 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 2.42–2.71 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the sixth 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 2.34–2.55 Å. In the seventh 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 2.37–2.54 Å. In the eighth 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 2.37–2.55 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the tenth 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 2.36–2.83 Å. In the eleventh 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 2.37–2.84 Å. In the twelfth 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 2.38–2.88 Å. In the thirteenth 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 2.35–2.67 Å. In the fourteenth 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 2.35–2.70 Å. In the fifteenth 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 2.37–2.70 Å. In the sixteenth 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 2.40–2.65 Å. In the seventeenth 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 2.39–2.66 Å. In the eighteenth 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 2.39–2.67 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are fourteen inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fourteenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded to one Na, two Ca, and one P atom to form distorted ONaCa2P tetrahedra that share a cornercorner with one OCa3P tetrahedra and a cornercorner with one ONaCa2P trigonal pyramid. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P tetrahedra. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the forty-seventh O site, O is bonded to one Na, two Ca, and one P atom to form distorted corner-sharing ONaCa2P trigonal pyramids. In the forty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the forty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fiftieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the fifty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and
36 MATERIALS SCIENCE↗
Materials Data on Ca19(Cu12O23)2 by Materials Project
Ca19(Cu12O23)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 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 2.29–2.86 Å. In the third Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.60 Å. In the fourth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the fifth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.40 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.49 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.95 Å. In the eighth 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 2.33–2.64 Å. In the ninth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. In the tenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the eleventh 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 2.33–2.65 Å. In the twelfth 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 2.32–2.64 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the sixteenth 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 2.32–2.64 Å. In the seventeenth Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.97 Å. In the eighteenth Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the nineteenth Ca site, Ca is bonded to six O atoms to form edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.02 Å. In the second Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.02 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.89–1.96 Å. In the ninth Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.06 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. In the eleventh Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.98 Å. In the twelfth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.91 Å) and one longer (1.92 Å) Cu–O bond length. In the thirteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the fourteenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.00 Å. In the fifteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–1.98 Å. In the sixteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Cu–O bond length. In the seventeenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.90 Å. In the eighteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There is three shorter (1.90 Å) and one longer (1.91 Å) Cu–O bond length. In the nineteenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.94 Å. In the twentieth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.01 Å. In the twenty-first Cu site, Cu is bonded in a T-shaped geometry to three O atoms. There are a spread of Cu–O bond distances ranging from 1.83–2.05 Å. In the twenty-second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the twenty-third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the twenty-fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.01 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded to two Ca and two Cu atoms to form OCa2Cu2 tetrahedra that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and an edgeedge with one OCa3Cu2 square pyramid. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca and two Cu atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the fifth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 square pyramids. In the sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share corners with four OCa3Cu2 square pyramids, a cornercorner with one OCa2Cu2 tetrahedra, an edgeedge with one OCa3Cu2 square pyramid, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca and two Cu atoms. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to two Ca and two Cu atoms. In the eleventh O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the fourteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 trigonal bipyramids that share a cornercorner with one OCa3Cu2 square pyramid, corners with two equivalent OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 square pyramids. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the sixteenth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 trigonal bipyramids, edges with two OCa3Cu2 square pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the nineteenth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with three OCa3Cu2 square pyramids. In the twentieth O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-first O site, O is bonded to two Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Ca and two Cu atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Ca and two Cu atoms. In the twenty-sixth O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share a cornercorner with one OCa3Cu2 square pyramid, a cornercorner with one OCa3Cu2 trigonal bipyramid, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa3Cu2 trigonal bipyramid. In the twenty-seventh O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, an edgeedge with one OCa3Cu2 square pyramid, an edgeedge with one OCa2Cu2 tetrahedra, and edges with two OCa3Cu2 trigonal bipyramids. In the twenty-eighth O site, O is bonded to three Ca and two Cu atoms to form OCa3Cu2 square pyramids that share corners with three OCa3Cu2 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa3Cu2 trigonal bipyramids, and edges with three OCa3Cu2 square pyramids. In the twenty-ninth O site, O is bonded to three Ca and two Cu atoms to form a mixture of distorted edge and corner-sharing OCa3Cu2 trigonal bipyramids. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Ca and two Cu atoms. In the thirty-first O site, O is bonded to three Ca and two Cu atoms to form distorted OCa3Cu2 square pyramids that share corners with four OCa3Cu2 square pyramids, edges with two OCa3Cu2 square pyramids,
36 MATERIALS SCIENCE↗
Materials Data on Ca16MgAl14Si9O56 by Materials Project
Ca16MgAl14Si9O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.31–2.65 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. In the third 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 2.26–2.84 Å. In the fourth 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 2.35–3.00 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.74 Å. In the sixth 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 2.19–2.89 Å. In the seventh 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 2.25–2.94 Å. In the eighth Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the ninth 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 2.29–2.71 Å. In the tenth Ca site, Ca is bonded to four O atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.44 Å. In the eleventh 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 2.22–2.98 Å. In the twelfth 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 2.38–3.11 Å. In the thirteenth 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 2.28–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fifteenth 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 2.23–2.80 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.62 Å. There are fourteen 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 1.75–1.81 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.38 Å. In the fourth 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 1.73–1.80 Å. In the fifth 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 1.73–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.40 Å. In the fourteenth 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 1.76–1.82 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. 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 SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded to three Ca and one Al atom to form a mixture of distorted edge and corner-sharing OCa3Al tetrahedra. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the fifteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 trigonal pyramids. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 tetrahedra. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded to three Ca and one Al atom to form distorted OCa3Al trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra and an edgeedge with one OCa2Al2 trigonal pyramid. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one Al, and one O atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, two Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped 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, one Mg, and two Si atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, on
36 MATERIALS SCIENCE↗
Materials Data on Sr2Ca49Mo12N56O3 by Materials Project
Sr2Ca49Mo12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to six N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.08 Å. There are one shorter (2.63 Å) and one longer (2.73 Å) Sr–O bond lengths. There are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with two CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.33–2.93 Å. In the second Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ca–N bond distances ranging from 2.40–2.71 Å. In the third Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share a cornercorner with one CaN5O octahedra, a cornercorner with one CaN4O square pyramid, corners with two MoN4 tetrahedra, edges with six CaN6 octahedra, edges with three CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. In the fourth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with three CaN6 octahedra, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, an edgeedge with one CaN4O square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ca–N bond distances ranging from 2.34–2.83 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five N and one O atom. There are a spread of Ca–N bond distances ranging from 2.47–2.97 Å. The Ca–O bond length is 2.41 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to four N and one O atom. There are a spread of Ca–N bond distances ranging from 2.36–2.45 Å. The Ca–O bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the eighth Ca site, Ca is bonded to four N and one O atom to form CaN4O square pyramids that share corners with two CaN6 octahedra, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, and edges with two CaN5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.49–2.79 Å. The Ca–O bond length is 2.32 Å. In the ninth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three CaN6 octahedra, edges with two CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ca–N bond distances ranging from 2.45–2.69 Å. In the tenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Ca–N bond distances ranging from 2.40–2.85 Å. In the eleventh Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two equivalent CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the twelfth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.36–2.75 Å. In the thirteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with three CaN6 octahedra, edges with three CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the fourteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. The Ca–O bond length is 2.31 Å. In the fifteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN5O octahedra, corners with two CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ca–N bond distances ranging from 2.43–2.96 Å. The Ca–O bond length is 2.36 Å. In the sixteenth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with four CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Ca–N bond distances ranging from 2.34–2.67 Å. In the seventeenth Ca site, Ca is bonded to five N atoms to form CaN5 square pyramids that share corners with five CaN6 octahedra, corners with three MoN4 tetrahedra, edges with four CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedra tilt angles range from 1–88°. There are a spread of Ca–N bond distances ranging from 2.47–2.59 Å. In the eighteenth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with five CaN6 octahedra, a cornercorner with one CaN4O square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. In the nineteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with three MoN4 tetrahedra, edges with six CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.76 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.04 Å. In the twenty-first Ca site, Ca is bonded to four N and one O atom to form distorted CaN4O square pyramids that share corners with four CaN6 octahedra, a cornercorner with one CaN4O square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and faces with two equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 34–90°. There are a spread of Ca–N bond distances ranging from 2.48–2.71 Å. The Ca–O bond length is 2.26 Å. In the twenty-second Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.02 Å. In the twenty-third Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with two CaN6 octahedra, and faces with two equivalent CaN4O square pyramids. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. The Ca–O bond length is 2.30 Å. In the twenty-fourth Ca site, Ca is bonded to five N atoms to form CaN5 trigonal bipyramids that share corners with two CaN5O octahedra, corners with three CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with two CaN6 octahedra, an edgeedge with one CaN5 square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. In the twenty-fifth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with four CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four MoN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–83°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the second Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with three CaN6 octahedra, corners with three CaN5 square pyramids, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Mo–N bond distances ranging from 1.88–1.91 Å. In the third Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one CaN5 trigonal bipyramid, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Mo–N bond distances ranging from 1.87–1.93 Å. In the fourth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with seven CaN6 octahedra and edges with five CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–84°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the fifth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with two CaN6 octahedra, corners with four CaN5 square pyramids, corners with two equivalent CaN5 trigonal bipyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 square
36 MATERIALS SCIENCE↗
Materials Data on Ca12Mn8Si7(H5O16)3 by Materials Project
Ca12Mn8Si7(H5O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.28–2.95 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.65 Å. In the third 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 2.25–2.93 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two H and six O atoms. There are one shorter (2.45 Å) and one longer (2.74 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. In the fifth 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 2.24–2.51 Å. In the sixth 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 2.25–2.43 Å. In the seventh 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 2.23–2.48 Å. In the eighth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.47 Å. In the ninth 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 2.20–2.53 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.46 Å. In the eleventh Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.75 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.67–1.80 Å. In the second Mn site, Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the third Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.03 Å. In the fourth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with two SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–1.96 Å. In the fifth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.51 Å. In the sixth Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.99 Å. In the seventh Mn site, Mn is bonded to four O atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.12 Å. In the eighth Mn site, Mn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are seven 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 CaO6 pentagonal pyramid, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.76 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.56 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca, one Mn, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Mn and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ca, one Mn, and one H atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca, one Si, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one Mn atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one Mn atom. In the fourteenth O site, O is bonded to two Ca, one Mn, and one Si atom to form distorted edge-sharing OCa2MnSi trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mn, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Si atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Si atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the thirty-fifth O site, O is bonded to two Ca, one Si, and one H atom to form distorted corner-sharing OCa2SiH trigonal pyramids. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one H atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Mn, and one Si atom. In the fortieth O site, O is bonded to three Ca and one Mn atom to form distorted corner-sharing OCa3Mn tetrahedra. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. I
36 MATERIALS SCIENCE↗
Materials Data on Ca19Si6S6(ClO24)2 by Materials Project
Ca19Si6S6(O24Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are four shorter (2.37 Å) and one longer (2.44 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.46 Å. Both Ca–Cl bond lengths are 3.26 Å. In the third Ca site, Ca is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.74 Å. Both Ca–Cl bond lengths are 3.28 Å. In the fifth 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 2.30–2.47 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.83 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. The Ca–Cl bond length is 2.96 Å. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.98 Å. Both Ca–Cl bond lengths are 3.19 Å. In the ninth 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 2.29–2.92 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. The Ca–Cl bond length is 2.94 Å. In the twelfth Ca site, Ca is bonded in a 3-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.27–2.93 Å. The Ca–Cl bond length is 3.01 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate 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 three Ca and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fifth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 28°. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. 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 to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ca and one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Ca and one S atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Si atom. In the nineteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3S tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-third O site, O is bonded to three Ca and one S atom to form distorted OCa3S tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca and one S atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Ca and one S atom. Cl is bonded to six Ca atoms to form distorted ClCa6 octahedra that share corners with three OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and a faceface with one ClCa6 octahedra.
36 MATERIALS SCIENCE↗
Materials Data on Ca2O3 by Materials Project
Ca2O3 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the third Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.35 Å. In the fourth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Ca–O bond distances ranging from 2.32–2.41 Å. In the fifth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the sixth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ca–O bond distances ranging from 2.35–2.38 Å. In the seventh Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the eighth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Ca–O bond distances ranging from 2.33–2.43 Å. In the ninth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.35 Å. In the tenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.38 Å. In the eleventh Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.37 Å. In the twelfth Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the thirteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. In the fourteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.46 Å. In the fifteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Ca–O bond distances ranging from 2.30–2.45 Å. In the sixteenth Ca site, Ca is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the ninth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the tenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eleventh O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twelfth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the thirteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fifteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the sixteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the seventeenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the eighteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the nineteenth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twentieth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the twenty-fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.
36 MATERIALS SCIENCE↗
Materials Data on Ca9Nb2Ga10(SiO7)6 by Materials Project
Ca9Nb2Ga10(SiO7)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 2.37–2.91 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 2.37–2.92 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 2.37–2.92 Å. In the fourth 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 2.37–2.92 Å. In the fifth 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 2.37–2.92 Å. In the sixth 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 2.38–2.91 Å. In the seventh 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 2.38–2.91 Å. In the eighth 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 2.37–2.91 Å. In the ninth 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 2.37–2.92 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six GaO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.86 Å) and two longer (1.88 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the tenth Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Ga–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 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 three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three GaO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are forty-two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Ca, one Ga, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms. In the thirty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Nb, and one Ga atom. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Ga atoms.
36 MATERIALS SCIENCE↗
Materials Data on Na13Ca7S12(ClO16)3 by Materials Project
Na13Ca7S12(O16Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.84 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.86 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.78 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.81 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.62 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.39–2.92 Å. The Na–Cl bond length is 2.78 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.62 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.84 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.97 Å. In the twelfth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.53–2.97 Å. In the thirteenth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.33–2.81 Å. The Na–Cl bond length is 2.73 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.31–2.77 Å. The Ca–Cl bond length is 2.79 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. The Ca–Cl bond length is 2.79 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.76 Å. The Ca–Cl bond length is 2.80 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. The Ca–Cl bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.33–2.66 Å. The Ca–Cl bond length is 2.80 Å. There are twelve inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to two Na and one Ca atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Na and two Ca atoms. In the third Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.
36 MATERIALS SCIENCE↗
Materials Data on Ca20Er10F69 by Materials Project
Ca20Er10F69 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.89 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.81 Å. In the third Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.93 Å. In the fourth Ca site, Ca is bonded in a 10-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.60 Å. In the fifth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.95 Å. In the sixth Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.84 Å. In the seventh Ca site, Ca is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.91 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.58 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.43 Å. In the tenth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.37 Å. In the eleventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. All Ca–F bond lengths are 2.36 Å. There are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.22–3.00 Å. In the second Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the third Er site, Er is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Er–F bond distances ranging from 2.18–2.89 Å. In the fourth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. In the fifth Er site, Er is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Er–F bond distances ranging from 2.20–2.32 Å. There are thirty-five inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the second F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the third F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the fifth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the sixth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the seventh F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa3Er tetrahedra, and edges with four FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the tenth F site, F is bonded in a distorted bent 150 degrees geometry to two Er atoms. In the eleventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. In the twelfth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the thirteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the fourteenth F site, F is bonded in a distorted bent 150 degrees geometry to one Ca and two Er atoms. In the fifteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with eleven FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the seventeenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Er atom to form a mixture of corner and edge-sharing FCa3Er tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twentieth F site, F is bonded in a 2-coordinate geometry to one Ca and two Er atoms. In the twenty-first F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa2Er2 tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-second F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa3Er tetrahedra and edges with five FCa4 tetrahedra. In the twenty-fourth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the twenty-fifth F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the twenty-sixth F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa3Er tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 53°. In the twenty-seventh F site, F is bonded to three Ca and one Er atom to form FCa3Er tetrahedra that share a cornercorner with one FEr6 octahedra, corners with twelve FCa2Er2 tetrahedra, and edges with five FCa3Er tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the twenty-eighth F site, F is bonded to two Ca and two equivalent Er atoms to form a mixture of corner and edge-sharing FCa2Er2 tetrahedra. In the twenty-ninth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with eleven FCa2Er2 tetrahedra and edges with five FCa3Er tetrahedra. In the thirtieth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Ca and one Er atom. In the thirty-second F site, F is bonded to two Ca and two equivalent Er atoms to form FCa2Er2 tetrahedra that share corners with two equivalent FEr6 octahedra, corners with ten FCa4 tetrahedra, and edges with four FCa3Er tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. In the thirty-third F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fourth F site, F is bonded in a 2-coordinate geometry to two Ca and two Er atoms. In the thirty-fifth F site, F is bonded to six Er atoms to form corner-sharing FEr6 octahedra.
36 MATERIALS SCIENCE↗
Materials Data on Ca19In8N7 by Materials Project
Ca19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the second Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the third Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. There are two shorter (3.64 Å) and two longer (3.66 Å) Ca–In bond lengths. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the fifth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the seventh Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the ninth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.56 Å) and two longer (2.57 Å) Ca–N bond lengths. In the twelfth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the thirteenth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourteenth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. There are four inequivalent In sites. In the first In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All In–In bond lengths are 3.14 Å. In the second In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (3.14 Å) and one longer (3.15 Å) In–In bond lengths. In the third In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. The In–In bond length is 3.14 Å. In the fourth In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with six NCa6 octahedra and faces with eight InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
36 MATERIALS SCIENCE↗