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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCa by Materials Project

CaBa is Tetraauricupride structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded to four equivalent Ba and eight equivalent Ca atoms to form a mixture of distorted face, edge, and corner-sharing BaBa4Ca8 cuboctahedra. All Ba–Ba bond lengths are 4.36 Å. There are four shorter (4.10 Å) and four longer (4.21 Å) Ba–Ca bond lengths. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ca by Materials Project

Ba3Ca is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ca4 cuboctahedra, edges with six equivalent CaBa12 cuboctahedra, edges with twelve equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ca4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Ca bond lengths. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with six equivalent CaBa12 cuboctahedra, corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eighteen equivalent BaBa8Ca4 cuboctahedra, faces with eight equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ca by Materials Project

Ba3Ca is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra. There are four shorter (4.32 Å) and four longer (4.41 Å) Ba–Ba bond lengths. All Ba–Ca bond lengths are 4.41 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent BaBa8Ca4 cuboctahedra, corners with eight equivalent CaBa12 cuboctahedra, edges with twenty-four BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve BaBa8Ca4 cuboctahedra. All Ba–Ca bond lengths are 4.32 Å. Ca is bonded to twelve Ba atoms to form CaBa12 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with eight equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen BaBa8Ca4 cuboctahedra.

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↗
DOE OSTI2020

Materials Data on Ba3Ca by Materials Project

Ba3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eight equivalent CaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with fourteen equivalent BaBa8Ca4 cuboctahedra. All Ba–Ba bond lengths are 4.38 Å. All Ba–Ca bond lengths are 4.38 Å. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with twelve equivalent CaBa12 cuboctahedra, edges with twenty-four equivalent BaBa8Ca4 cuboctahedra, faces with six equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗