Title: Materials Data on K9In9GeSb22 by Materials Project

Abstract

K9In9GeSb22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge with one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of K–Sb bond distances ranging from 3.52–3.81 Å. In the second K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with seven InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one SbK3Sb3 pentagonal pyramid, an edgeedge with one KSb5 square pyramid, an edgeedge withmore » one InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Sb bond distances ranging from 3.53–3.81 Å. In the third K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.57–3.85 Å. In the fourth K1+ site, K1+ is bonded to five Sb+1.82- atoms to form KSb5 square pyramids that share a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with five InSb4 tetrahedra, edges with two KSb7 pentagonal bipyramids, an edgeedge with one KSb5 square pyramid, and an edgeedge with one InSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.56–4.17 Å. In the sixth K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.58–3.86 Å. In the seventh K1+ site, K1+ is bonded to seven Sb+1.82- atoms to form distorted KSb7 pentagonal bipyramids that share a cornercorner with one KSb7 pentagonal bipyramid, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with seven InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, an edgeedge with one KSb5 square pyramid, edges with three InSb4 tetrahedra, and a faceface with one KSb7 pentagonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.55–3.85 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.60–3.95 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+1.82- atoms. There are a spread of K–Sb bond distances ranging from 3.58–3.94 Å. There are nine inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are two shorter (2.90 Å) and two longer (2.95 Å) In–Sb bond lengths. In the second In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with three KSb7 pentagonal bipyramids, corners with two SbK3Sb3 pentagonal pyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.95 Å. In the third In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.88–2.95 Å. In the fourth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with five KSb7 pentagonal bipyramids, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two KSb5 square pyramids, corners with three InSb4 tetrahedra, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.91–2.96 Å. In the fifth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.94 Å. In the sixth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share corners with four KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, a cornercorner with one SbKInSb2 trigonal pyramid, and an edgeedge with one KSb7 pentagonal bipyramid. There are a spread of In–Sb bond distances ranging from 2.90–2.92 Å. In the seventh In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 82°. There are a spread of In–Sb bond distances ranging from 2.87–2.92 Å. In the eighth In3+ site, In3+ is bonded to four Sb+1.82- atoms to form InSb4 tetrahedra that share a cornercorner with one SbK3In2Sb octahedra, corners with two KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with four InSb4 tetrahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one KSb5 square pyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of In–Sb bond distances ranging from 2.87–2.95 Å. In the ninth In3+ site, In3+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of In–Sb bond distances ranging from 2.85–2.91 Å. Ge4+ is bonded in a trigonal non-coplanar geometry to three Sb+1.82- atoms. There are a spread of Ge–Sb bond distances ranging from 2.70–2.76 Å. There are twenty-two inequivalent Sb+1.82- sites. In the first Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Ge octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.87 Å. In the second Sb+1.82- site, Sb+1.82- is bonded to three K1+, two In3+, and one Sb+1.82- atom to form distorted SbK3In2Sb octahedra that share corners with two SbK3In2Sb octahedra, a cornercorner with one KSb7 pentagonal bipyramid, a cornercorner with one SbK4In3 pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, a cornercorner with one InSb4 tetrahedra, and an edgeedge with one SbK3In2Ge octahedra. The corner-sharing octahedra tilt angles range from 0–15°. The Sb–Sb bond length is 2.90 Å. In the third Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.93 Å. In the fourth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.89 Å. In the fifth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, two In3+, and one Sb+1.82- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, two In3+, and one Sb+1.82- atom. In the eighth Sb+1.82- site, Sb+1.82- is bonded in a 6-coordinate geometry to three K1+, one In3+, one Ge4+, and one Sb+1.82- atom. In the ninth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Sb octahedra, a cornercorner with one SbK4In3 pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In2Ge octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In2Ge pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. There are one shorter (2.82 Å) and one longer (2.87 Å) Sb–Sb bond lengths. In the tenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three Sb+1.82- atoms to form distorted SbK3Sb3 pentagonal pyramids that share corners with two SbK3In2Ge octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, corners with three KSb7 pentagonal bipyramids, a cornercorner with one KSb5 square pyramid, corners with three InSb4 tetrahedra, corners with two SbKInSb2 trigonal pyramids, an edgeedge with one SbK3In3 octahedra, an edgeedge with one KSb7 pentagonal bipyramid, and an edgeedge with one SbK4In3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 73–84°. The Sb–Sb bond length is 2.87 Å. In the eleventh Sb+1.82- site, Sb+1.82- is bonded in a 5-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the twelfth Sb+1.82- site, Sb+1.82- is bonded in a 4-coordinate geometry to two K1+, one In3+, and two Sb+1.82- atoms. The Sb–Sb bond length is 2.84 Å. In the thirteenth Sb+1.82- site, Sb+1.82- is bonded to three K1+ and three In3+ atoms to form SbK3In3 octahedra that share a cornercorner with one SbK3In2Sb octahedra, a cornercorner with one SbK4In2Ge pentagonal bipyramid, a cornercorner with one SbK3Sb3 pentagonal pyramid, corners with two SbKInSb2 trigonal pyramids, edges with two SbK3In2Ge octahedra, an edgeedge with one SbK4In3 pentagonal bipyramid, and an edgeedge with one SbK3Sb3 pentagonal pyramid. The corner-sharing octahedral tilt angles are 15°. In the fourteenth Sb+1.82- site, Sb+1.82- is bond« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1223750

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K9In9GeSb22; Ge-In-K-Sb

OSTI Identifier:

1663785

DOI:

https://doi.org/10.17188/1663785