Materials Data on Yb3(Bi7Te12)2 by Materials Project

Yb3(Bi7Te12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.07–3.81 Å. In the second Yb2+ site, Yb2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Yb–Te bond distances ranging from 3.05–3.64 Å. In the third Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Yb–Te bond distances ranging from 2.87–3.72 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.73–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.59–3.66 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 3.02–3.74 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.66–3.84 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.72–3.62 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.84–3.49 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.95–3.55 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.97–3.81 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.71–3.88 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.96–3.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.87–3.87 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.90–3.59 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.74–3.65 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to six Te2- atoms. There are a spread of Bi–Te bond distances ranging from 2.51–3.66 Å. There are twenty-four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb2+ and four Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb2+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to four Bi3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Yb2+, three Bi3+, and one Te2- atom. The Te–Te bond length is 3.34 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Yb2+ and three Bi3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Yb2+ and three Bi3+ atoms. In the ninth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb2+ and four Bi3+ atoms. In the tenth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Yb2+ and three Bi3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Yb2+ and four Bi3+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to five Bi3+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Yb2+ and four Bi3+ atoms. In the seventeenth Te2- site, Te2- is bonded in a 1-coordinate geometry to four Bi3+ atoms. In the eighteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to two Yb2+ and three Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Yb2+ and three Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 5-coordinate geometry to one Yb2+ and four Bi3+ atoms. In the twenty-first Te2- site, Te2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twenty-second Te2- site, Te2- is bonded in a 1-coordinate geometry to four Bi3+ atoms. In the twenty-third Te2- site, Te2- is bonded in a 4-coordinate geometry to one Yb2+ and three Bi3+ atoms. In the twenty-fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to one Yb2+, four Bi3+, and one Te2- atom.