Materials Data on La5Ga4SnSb10 by Materials Project

Abstract

La5Ga4SnSb10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.35–3.43 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.33–3.42 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.34–3.39 Å. In the ninth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.40 Å. In the tenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb+2.90- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.43 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.80 Å) and one longer (2.81 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.78 Å. In the third Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.77 Å. In the fifth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Ga–Sb bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Sb bond lengths. In the seventh Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.81 Å. In the eighth Ga3+ site, Ga3+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Ga–Sb bond lengths are 2.87 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. There are one shorter (2.93 Å) and one longer (2.94 Å) Sn–Sb bond lengths. In the second Sn2+ site, Sn2+ is bonded in a bent 120 degrees geometry to two Sb+2.90- atoms. Both Sn–Sb bond lengths are 2.89 Å. There are twenty inequivalent Sb+2.90- sites. In the first Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.11–3.19 Å. In the second Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.20 Å. In the third Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.19 Å. In the fourth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.17 Å. In the fifth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. There are a spread of Sb–Sb bond distances ranging from 3.12–3.18 Å. In the sixth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the seventh Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eighth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the ninth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the tenth Sb+2.90- site, Sb+2.90- is bonded in a 8-coordinate geometry to four La3+ and four Sb+2.90- atoms. In the eleventh Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the twelfth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the thirteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fourteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the fifteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the sixteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids. In the seventeenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the eighteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+, one Ga3+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing SbLa4GaSn pentagonal pyramids. In the nineteenth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form distorted SbLa4Ga2 pentagonal pyramids that share corners with six SbLa4Ga2 pentagonal pyramids and edges with four SbLa4GaSn pentagonal pyramids. In the twentieth Sb+2.90- site, Sb+2.90- is bonded to four La3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbLa4Ga2 pentagonal pyramids.