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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3Ca by Materials Project

Na3Ca is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms. All Na–Na bond lengths are 3.67 Å. All Na–Ca bond lengths are 3.67 Å. In the second Na site, Na is bonded in a body-centered cubic geometry to eight equivalent Na atoms. Ca is bonded in a body-centered cubic geometry to eight equivalent Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca by Materials Project

Na3Ca is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with twelve equivalent NaNa8Ca4 cuboctahedra, edges with eight equivalent CaNa12 cuboctahedra, edges with sixteen equivalent NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with fourteen equivalent NaNa8Ca4 cuboctahedra. All Na–Na bond lengths are 3.79 Å. All Na–Ca bond lengths are 3.79 Å. Ca is bonded to twelve equivalent Na atoms to form CaNa12 cuboctahedra that share corners with twelve equivalent CaNa12 cuboctahedra, edges with twenty-four equivalent NaNa8Ca4 cuboctahedra, faces with six equivalent CaNa12 cuboctahedra, and faces with twelve equivalent NaNa8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca by Materials Project

Na3Ca is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.68–3.93 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the second Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. There are one shorter (3.70 Å) and one longer (3.93 Å) Na–Na bond lengths. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. In the third Na site, Na is bonded to eight Na and four equivalent Ca atoms to form NaNa8Ca4 cuboctahedra that share corners with four equivalent CaNa12 cuboctahedra, corners with fourteen NaNa8Ca4 cuboctahedra, edges with six equivalent CaNa12 cuboctahedra, edges with twelve NaNa8Ca4 cuboctahedra, faces with four equivalent CaNa12 cuboctahedra, and faces with sixteen NaNa8Ca4 cuboctahedra. Both Na–Na bond lengths are 3.68 Å. There are two shorter (3.76 Å) and two longer (3.82 Å) Na–Ca bond lengths. Ca is bonded to twelve Na atoms to form CaNa12 cuboctahedra that share corners with six equivalent CaNa12 cuboctahedra, corners with twelve NaNa8Ca4 cuboctahedra, edges with eighteen NaNa8Ca4 cuboctahedra, faces with eight equivalent CaNa12 cuboctahedra, and faces with twelve NaNa8Ca4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca(BO2)5 by Materials Project

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with two BO4 tetrahedra, and edges with two CaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.66 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.78 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one CaO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.49 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.32 Å) and two longer (1.42 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.42 Å) B–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca(BO2)5 by Materials Project

CaNa3B5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.99 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share an edgeedge with one CaO6 octahedra and an edgeedge with one BO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share an edgeedge with one CaO6 octahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.43 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ca2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ca2+, and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ca2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗