Materials Data on K2In2Sb3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276722· OSTI ID:1276722

K2In2Sb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.71–3.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb+2.67- atoms. There are a spread of K–Sb bond distances ranging from 3.46–4.02 Å. In the third K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.58–3.76 Å. In the fourth K1+ site, K1+ is bonded to six Sb+2.67- atoms to form distorted KSb6 pentagonal pyramids that share corners with eight InSb4 tetrahedra, edges with three KSb6 pentagonal pyramids, and edges with four InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.91–2.97 Å. In the second In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–3.02 Å. In the third In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two equivalent KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.89–2.92 Å. In the fourth In3+ site, In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four KSb6 pentagonal pyramids, corners with five InSb4 tetrahedra, edges with two KSb6 pentagonal pyramids, and an edgeedge with one InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.87–2.96 Å. There are six inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four K1+, two In3+, and one Sb+2.67- atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to three K1+ and three In3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form edge-sharing SbK4In3 pentagonal bipyramids. In the sixth Sb+2.67- site, Sb+2.67- is bonded to four K1+ and three In3+ atoms to form distorted edge-sharing SbK4In3 pentagonal bipyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1276722
• Report Number(s): mp-579637
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-K-Sb
K2In2Sb3
crystal structure