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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2SnGe2(HO4)2 by Materials Project

Na2SnGe2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.29–2.50 Å. In the second 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 2.33–2.75 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Sn4+, and one Ge4+ atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with three equivalent ONa2Ge2 trigonal pyramids, and an edgeedge with one ONa2SnGe tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sn4+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Ge4+ atoms to form distorted corner-sharing ONa2Ge2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sn4+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Sn4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Sn4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Sn2Ge5HO16 by Materials Project

Na4Sn2Ge5HO16 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.40–2.84 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.57 Å. There are a spread of Na–O bond distances ranging from 2.28–2.45 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.59 Å. There are a spread of Na–O bond distances ranging from 2.29–2.46 Å. In the fourth 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 2.37–2.86 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and two longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ge–O bond distances ranging from 1.75–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is two shorter (1.76 Å) and two longer (1.80 Å) Ge–O bond length. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the sixth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn+3.50+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sn+3.50+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗