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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on CsTe7 by Materials Project

CsTe7 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are ten inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (4.03 Å) and four longer (4.08 Å) Cs–Te bond lengths. In the third Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fourth Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Te+0.14- atoms. There are four shorter (3.90 Å) and four longer (4.14 Å) Cs–Te bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 3.91–4.34 Å. There are fifteen inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the second Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.81–3.80 Å. In the third Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.31 Å) and one longer (3.63 Å) Te–Te bond lengths. In the fifth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the sixth Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.79–3.95 Å. In the seventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.76 Å. In the eighth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (2.83 Å) and one longer (3.76 Å) Te–Te bond lengths. In the ninth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the tenth Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are one shorter (3.18 Å) and one longer (3.26 Å) Te–Te bond lengths. In the eleventh Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to six Te+0.14- atoms. There are a spread of Te–Te bond distances ranging from 2.83–3.95 Å. In the twelfth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the thirteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Te–Te bond lengths. In the fourteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. In the fifteenth Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two Cs1+ and five Te+0.14- atoms. The Te–Te bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3AlTe3 by Materials Project

Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. In the second Cs1+ site, Cs1+ is bonded to seven Te2- atoms to form distorted CsTe7 pentagonal bipyramids that share corners with four equivalent CsTe7 pentagonal bipyramids, corners with four equivalent AlTe4 tetrahedra, edges with three equivalent CsTe7 pentagonal bipyramids, an edgeedge with one AlTe4 tetrahedra, and a faceface with one AlTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.80–4.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.73–4.10 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CsTe7 pentagonal bipyramids, an edgeedge with one CsTe7 pentagonal bipyramid, an edgeedge with one AlTe4 tetrahedra, and a faceface with one CsTe7 pentagonal bipyramid. There are a spread of Al–Te bond distances ranging from 2.63–2.73 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗