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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3(Se4Br3)2 by Materials Project

Ta3(Se4Br3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ta3(Se4Br3)2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Ta–Br bond distances ranging from 2.50–2.56 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.75 Å. In the third Ta+4.67+ site, Ta+4.67+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.76 Å. There are eight inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+ and one Se1- atom. The Se–Se bond length is 2.41 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.38 Å. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ atoms. In the eighth Se1- site, Se1- is bonded in a 4-coordinate geometry to two Ta+4.67+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.26 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ and one Se1- atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+4.67+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom. In the sixth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ta+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se17Br12 by Materials Project

(Ta)2(Se)17(Br)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules, four tantalum molecules, and two Se clusters. In each Se cluster, there are seventeen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.33 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.32 Å) and one longer (2.47 Å) Se–Se bond lengths. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.45 Å. In the fifth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.34 Å. In the seventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.41 Å. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.57 Å. In the tenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.39 Å. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.36 Å. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.35 Å. In the thirteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.39 Å. In the fourteenth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Se2- atoms. The Se–Se bond length is 2.56 Å. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms. The Se–Se bond length is 2.28 Å. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.40 Å. In the seventeenth Se2- site, Se2- is bonded in a distorted water-like geometry to two Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se8Br by Materials Project

Ta2Se8Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.80 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven Se1- and one Br1- atom to form distorted face-sharing TaSe7Br hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.74 Å. The Ta–Br bond length is 2.66 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.77 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.74 Å. There are sixteen inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.40 Å. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the eighth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.16 Å. In the ninth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the tenth Se1- site, Se1- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Br1- atom. The Se–Br bond length is 3.12 Å. In the eleventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 3.10 Å. In the twelfth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the thirteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.13 Å. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. In the fifteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Se1- atoms.

36 MATERIALS SCIENCE↗