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DOE OSTI2020

Materials Data on BaCa3(CuN2)2 by Materials Project

BaCa3(CuN2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.77–3.04 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.40–2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.43 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Cu–N bond length. In the second Cu2+ site, Cu2+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.81 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the second N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the third N3- site, N3- is bonded to one Ba2+, three Ca2+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing NBaCa3Cu trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to one Ba2+, three Ca2+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3 by Materials Project

BaCa3 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ca atoms to form BaBa6Ca6 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve equivalent CaBa3Ca9 cuboctahedra. All Ba–Ba bond lengths are 4.02 Å. All Ba–Ca bond lengths are 4.16 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with twelve equivalent CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with twelve CaBa3Ca9 cuboctahedra. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to twelve Ca atoms to form CaCa12 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with six equivalent CaCa12 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with eighteen CaBa3Ca9 cuboctahedra. All Ca–Ca bond lengths are 4.02 Å. In the third Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaBa3Ca9 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. There are three shorter (3.88 Å) and six longer (4.02 Å) Ca–Ca bond lengths. In the fourth Ca site, Ca is bonded to sixteen Ca atoms to form CaCa16 cuboctahedra that share corners with six equivalent BaBa6Ca6 cuboctahedra, corners with sixteen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with eighteen CaBa3Ca9 cuboctahedra, and faces with thirty-four CaBa3Ca9 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.88–8.04 Å. In the fifth Ca site, Ca is bonded to three equivalent Ba and nine Ca atoms to form CaBa3Ca9 cuboctahedra that share corners with seventeen CaBa3Ca9 cuboctahedra, edges with six equivalent BaBa6Ca6 cuboctahedra, edges with sixteen CaBa3Ca9 cuboctahedra, faces with six equivalent BaBa6Ca6 cuboctahedra, and faces with fifteen CaCa16 cuboctahedra. All Ca–Ba bond lengths are 4.16 Å. All Ca–Ca bond lengths are 4.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3 by Materials Project

BaCa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with eight equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen equivalent CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are eight shorter (4.02 Å) and four longer (4.16 Å) Ba–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form distorted CaBa4Ca8 cuboctahedra that share corners with twelve equivalent CaBa4Ca8 cuboctahedra, edges with eight equivalent BaCa12 cuboctahedra, edges with sixteen CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with fourteen CaBa4Ca8 cuboctahedra. There are four shorter (4.02 Å) and four longer (4.16 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent Ba and eight equivalent Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent CaBa4Ca8 cuboctahedra, corners with eight equivalent BaCa12 cuboctahedra, edges with twenty-four CaBa4Ca8 cuboctahedra, faces with six equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3 by Materials Project

BaCa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve Ca atoms to form BaCa12 cuboctahedra that share corners with six equivalent BaCa12 cuboctahedra, corners with twelve CaBa4Ca8 cuboctahedra, edges with eighteen CaBa4Ca8 cuboctahedra, faces with eight equivalent BaCa12 cuboctahedra, and faces with twelve CaBa4Ca8 cuboctahedra. There are six shorter (4.04 Å) and six longer (4.08 Å) Ba–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen equivalent CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the second Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.98–4.11 Å. In the third Ca site, Ca is bonded to four equivalent Ba and eight Ca atoms to form CaBa4Ca8 cuboctahedra that share corners with four equivalent BaCa12 cuboctahedra, corners with fourteen CaBa4Ca8 cuboctahedra, edges with six equivalent BaCa12 cuboctahedra, edges with twelve CaBa4Ca8 cuboctahedra, faces with four equivalent BaCa12 cuboctahedra, and faces with sixteen CaBa4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗