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DOE OSTI2020

Materials Data on K2Te4O9 by Materials Project

K2Te4O9 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 2.65–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.35 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.42 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.85–2.37 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.40 Å. In the fourth Te4+ site, Te4+ is bonded to five O2- atoms to form distorted edge-sharing TeO5 square pyramids. There are a spread of Te–O bond distances ranging from 1.88–2.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Te4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Te2O5 by Materials Project

K2Te2O5 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 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.14 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four K1+ and two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(TeO3)2 by Materials Project

K(TeO3)2 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.94–3.16 Å. In the second K site, K is bonded in a 1-coordinate geometry to three O atoms. There are one shorter (2.54 Å) and two longer (2.91 Å) K–O bond lengths. There are five inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.83 Å) and four longer (2.05 Å) Te–O bond length. In the second Te site, Te is bonded to five O atoms to form corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Te–O bond distances ranging from 1.96–2.28 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedral tilt angles are 46°. All Te–O bond lengths are 1.95 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. In the fifth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two equivalent TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Te atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Te atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Te atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two K and two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO4 by Materials Project

K2TeO4 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 2.72–3.30 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent TeO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Te–O bond distances ranging from 1.84–1.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded to four K1+ and one Te6+ atom to form distorted corner-sharing OK4Te trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO3 by Materials Project

K2TeO3 is Krennerite-derived structured and crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form face-sharing KO6 octahedra. All K–O bond lengths are 2.89 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.78 Å) and three longer (3.09 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to six equivalent O2- atoms to form face-sharing KO6 octahedra. All K–O bond lengths are 2.76 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Te–O bond lengths are 1.89 Å. O2- is bonded in a 5-coordinate geometry to four K1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO5 by Materials Project

KTeO5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four O atoms. All K–O bond lengths are 2.74 Å. Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Te–O bond distances ranging from 1.84–2.22 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a linear geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(TeO4)3 by Materials Project

K2(TeO4)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a distorted water-like geometry to one K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent Te atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Te atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTe2O9 by Materials Project

KTe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.39 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.92–1.96 Å. In the second Te site, Te is bonded to six O atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Te atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two Te atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one Te atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Te8O23 by Materials Project

K4Te8O23 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.34 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.99–3.38 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.35 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.45 Å. There are eight inequivalent Te+5.25+ sites. In the first Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Te–O bond distances ranging from 1.85–2.24 Å. In the second Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the third Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Te–O bond distances ranging from 1.89–2.00 Å. In the fourth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four TeO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.94–2.00 Å. In the fifth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Te–O bond distances ranging from 1.99–2.61 Å. In the sixth Te+5.25+ site, Te+5.25+ is bonded to five O2- atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Te–O bond distances ranging from 1.94–2.21 Å. In the seventh Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with four TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. In the eighth Te+5.25+ site, Te+5.25+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with five TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Te–O bond distances ranging from 1.94–1.96 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Te+5.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two equivalent Te+5.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Te+5.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Te+5.25+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Te+5.25+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Te+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO3 by Materials Project

KTeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TeO6 octahedra. All K–O bond lengths are 2.91 Å. Te is bonded to six equivalent O atoms to form TeO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Te–O bond lengths are 2.06 Å. O is bonded to four equivalent K and two equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing OK4Te2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO5 by Materials Project

K2TeO5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K2TeO5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.78 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.74 Å. In the third K site, K is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.57 Å) and one longer (2.60 Å) K–O bond lengths. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are five 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 three K and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTeO4 by Materials Project

KTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 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 1.90–2.05 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one K and two equivalent Te atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Te atom.

36 MATERIALS SCIENCE↗