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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2SnH2OF6 by Materials Project

K2SnH2OF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.77 Å. There are a spread of K–F bond distances ranging from 2.59–2.76 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.30 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in an octahedral geometry to six F1- atoms. All Sn–F bond lengths are 2.01 Å. In the second Sn4+ site, Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnHOF6 by Materials Project

K2SnHOF6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of K–F bond distances ranging from 2.88–3.24 Å. In the second K site, K is bonded in a 6-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.83 Å. There are a spread of K–F bond distances ranging from 2.65–2.86 Å. In the third K site, K is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both K–O bond lengths are 2.81 Å. There are a spread of K–F bond distances ranging from 2.63–2.86 Å. Sn is bonded in an octahedral geometry to six F atoms. There are a spread of Sn–F bond distances ranging from 2.00–2.02 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a single-bond geometry to two K and one H atom. There are six inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the second F site, F is bonded in a 1-coordinate geometry to three K and one Sn atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fourth F site, F is bonded in a 4-coordinate geometry to three K and one Sn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two K and one Sn atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two K and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SnH2OF6 by Materials Project

K2SnF6H2O crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen water molecules and one K2SnF6 framework. In the K2SnF6 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.86–3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.67 Å) and two longer (2.69 Å) K–F bond lengths. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.00 Å) and two longer (2.01 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗