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DOE OSTI2020

Materials Data on SrCa by Materials Project

SrCa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with eighteen equivalent SrSr6Ca6 cuboctahedra, edges with six equivalent SrSr6Ca6 cuboctahedra, edges with twelve equivalent CaSr6Ca6 cuboctahedra, faces with eight equivalent SrSr6Ca6 cuboctahedra, and faces with twelve equivalent CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.12 Å. All Sr–Ca bond lengths are 4.06 Å. Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with eighteen equivalent CaSr6Ca6 cuboctahedra, edges with six equivalent CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, faces with eight equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa by Materials Project

SrCa is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sr and six Ca atoms to form SrSr6Ca6 cuboctahedra that share corners with twelve SrSr6Ca6 cuboctahedra, edges with twelve SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent SrSr6Ca6 cuboctahedra, and faces with twelve CaSr6Ca6 cuboctahedra. All Sr–Sr bond lengths are 4.08 Å. All Sr–Ca bond lengths are 4.08 Å. In the second Sr site, Sr is bonded to ten equivalent Sr and six Ca atoms to form SrSr10Ca6 cuboctahedra that share corners with ten CaSr6Ca6 cuboctahedra, corners with twelve SrSr6Ca6 cuboctahedra, edges with eight CaSr6Ca6 cuboctahedra, edges with sixteen SrSr6Ca6 cuboctahedra, faces with sixteen equivalent SrSr10Ca6 cuboctahedra, and faces with eighteen CaSr6Ca6 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.08–8.17 Å. All Sr–Ca bond lengths are 4.08 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with twelve CaSr6Ca6 cuboctahedra, edges with twelve equivalent SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with twelve equivalent SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å. In the second Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Sr bond lengths are 4.08 Å. All Ca–Ca bond lengths are 4.08 Å. In the third Ca site, Ca is bonded to six Sr and six equivalent Ca atoms to form CaSr6Ca6 cuboctahedra that share corners with five equivalent SrSr10Ca6 cuboctahedra, corners with twelve CaSr6Ca6 cuboctahedra, edges with ten SrSr6Ca6 cuboctahedra, edges with twelve CaSr6Ca6 cuboctahedra, faces with six equivalent CaSr6Ca6 cuboctahedra, and faces with fifteen SrSr6Ca6 cuboctahedra. All Ca–Ca bond lengths are 4.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa by Materials Project

SrCa is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Sr–Sr bond lengths are 3.98 Å. All Sr–Ca bond lengths are 3.93 Å. Ca is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra. There are four shorter (4.17 Å) and four longer (4.18 Å) Sr–Sr bond lengths. All Sr–Ca bond lengths are 4.17 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent SrSr8Ca4 cuboctahedra, corners with eight equivalent CaSr12 cuboctahedra, edges with twenty-four SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve SrSr8Ca4 cuboctahedra. All Sr–Ca bond lengths are 4.18 Å. Ca is bonded to twelve Sr atoms to form CaSr12 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with eight equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Ca atoms to form SrCa12 cuboctahedra that share corners with six equivalent SrCa12 cuboctahedra, corners with twelve CaSr4Ca8 cuboctahedra, edges with eighteen CaSr4Ca8 cuboctahedra, faces with eight equivalent SrCa12 cuboctahedra, and faces with twelve CaSr4Ca8 cuboctahedra. There are six shorter (3.99 Å) and six longer (4.03 Å) Sr–Ca bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.93–4.04 Å. In the second Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra. Both Ca–Ca bond lengths are 4.00 Å. In the third Ca site, Ca is bonded to four equivalent Sr and eight Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with four equivalent SrCa12 cuboctahedra, corners with fourteen CaSr4Ca8 cuboctahedra, edges with six equivalent SrCa12 cuboctahedra, edges with twelve CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with sixteen CaSr4Ca8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. All Sr–Ca bond lengths are 3.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ca atoms. All Ca–Ca bond lengths are 3.85 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3 by Materials Project

SrCa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Ca atoms to form SrCa12 cuboctahedra that share corners with twelve equivalent SrCa12 cuboctahedra, edges with twenty-four equivalent CaSr4Ca8 cuboctahedra, faces with six equivalent SrCa12 cuboctahedra, and faces with twelve equivalent CaSr4Ca8 cuboctahedra. All Sr–Ca bond lengths are 3.98 Å. Ca is bonded to four equivalent Sr and eight equivalent Ca atoms to form CaSr4Ca8 cuboctahedra that share corners with twelve equivalent CaSr4Ca8 cuboctahedra, edges with eight equivalent SrCa12 cuboctahedra, edges with sixteen equivalent CaSr4Ca8 cuboctahedra, faces with four equivalent SrCa12 cuboctahedra, and faces with fourteen equivalent CaSr4Ca8 cuboctahedra. All Ca–Ca bond lengths are 3.98 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ca by Materials Project

Sr3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eight equivalent CaSr12 cuboctahedra, edges with sixteen equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with fourteen equivalent SrSr8Ca4 cuboctahedra. All Sr–Sr bond lengths are 4.16 Å. All Sr–Ca bond lengths are 4.16 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with twelve equivalent CaSr12 cuboctahedra, edges with twenty-four equivalent SrSr8Ca4 cuboctahedra, faces with six equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗