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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaCa4(BO3)3 by Materials Project

NaCa4(BO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–3.02 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Ca2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, three Ca2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, four Ca2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, 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↗