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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4Na2TeO6 by Materials Project

K4Na2TeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.89 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.75 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.99 Å) and four longer (2.00 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, two equivalent Na1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two equivalent Na1+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (3.11 Å) and four longer (3.16 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.70 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 3.04–3.44 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight equivalent O atoms. All K–O bond lengths are 2.83 Å. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four equivalent TeO5 trigonal bipyramids. There are four shorter (2.30 Å) and two longer (2.61 Å) Na–O bond lengths. Te is bonded to five O atoms to form distorted TeO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra and an edgeedge with one TeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.85–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.33 Å. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K, one Na, and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one O atom. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaTeO12 by Materials Project

K2NaTeO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Te is bonded to six O atoms to form distorted edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.82–2.22 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Na, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.41 Å. In the third O site, O is bonded to two equivalent K and two equivalent Te atoms to form edge-sharing OK2Te2 tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one K and two equivalent O atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one Na, and one O atom. The O–O bond length is 1.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa5TeO6 by Materials Project

KNa5TeO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.79 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.33 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.34 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.33 Å) and two longer (2.34 Å) Na–O bond lengths. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, four Na1+, and one Te6+ atom to form distorted OKNa4Te octahedra that share corners with five equivalent OKNa4Te octahedra, edges with three equivalent OKNa3Te square pyramids, and a faceface with one OKNa3Te square pyramid. The corner-sharing octahedra tilt angles range from 0–50°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, three Na1+, and one Te6+ atom. In the third O2- site, O2- is bonded to one K1+, three Na1+, and one Te6+ atom to form distorted OKNa3Te square pyramids that share corners with four equivalent OKNa3Te square pyramids, edges with three equivalent OKNa4Te octahedra, and a faceface with one OKNa4Te octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na(TeO8)4 by Materials Project

K7Na(TeO8)4 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K7Na(TeO8)4 sheets oriented in the (0, 1, 0) direction. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (3.10 Å) K–O bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.67 Å) and four longer (2.75 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to two equivalent O atoms. Both K–O bond lengths are 2.72 Å. In the fourth K site, K is bonded in a hexagonal bipyramidal geometry to eight equivalent O atoms. All K–O bond lengths are 2.80 Å. Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.28 Å. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.06 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to three K and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Te atoms. In the seventh O site, O is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗