Materials Data on Na2GeH14S3O7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1693303· OSTI ID:1693303

Na2GeH14S3O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2GeH14S3O7 sheet oriented in the (-1, 1, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and an edgeedge with one NaSO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.55 Å. In the second Na1+ site, Na1+ is bonded to one S2- and five O2- atoms to form distorted NaSO5 square pyramids that share a cornercorner with one GeS4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaSO5 square pyramid. The Na–S bond length is 3.19 Å. There are a spread of Na–O bond distances ranging from 2.35–2.48 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NaSO5 square pyramid and an edgeedge with one GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.17–2.31 Å. There are fourteen 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one Ge4+ atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1693303
• Report Number(s): mp-1210879
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-H-Na-O-S
Na2GeH14S3O7
crystal structure