Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi-K-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K3BiO3 by Materials Project

K3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. K1+ is bonded to five equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.72–2.91 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.11 Å. O2- is bonded to five equivalent K1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OK5Bi octahedra. The corner-sharing octahedral tilt angles are 20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Bi2O5 by Materials Project

K4Bi2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 trigonal bipyramids, edges with five KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.74–2.98 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.73 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, edges with four KO6 octahedra, and edges with four equivalent KO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.70–3.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.16 Å. In the second Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and one Bi3+ atom to form distorted OK4Bi trigonal bipyramids that share corners with three OK4Bi2 octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with three OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–81°. In the second O2- site, O2- is bonded to five K1+ and one Bi3+ atom to form distorted OK5Bi octahedra that share corners with two equivalent OK5Bi octahedra, corners with three OK3Bi2 trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to three K1+ and two equivalent Bi3+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with four OK4Bi2 octahedra, a cornercorner with one OK4Bi trigonal bipyramid, edges with two OK5Bi octahedra, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–79°. In the fifth O2- site, O2- is bonded to four K1+ and two Bi3+ atoms to form distorted OK4Bi2 octahedra that share corners with two equivalent OK4Bi2 octahedra, corners with four OK3Bi2 trigonal bipyramids, edges with five OK5Bi octahedra, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.75 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded to two K1+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OK2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BiO4 by Materials Project

K3BiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with two equivalent KO5 trigonal bipyramids, corners with two equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, edges with two equivalent BiO5 trigonal bipyramids, and edges with three equivalent KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.79–3.00 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form KO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent BiO5 trigonal bipyramids, edges with three equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.64–2.82 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.22 Å. Bi5+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent KO6 pentagonal pyramids, corners with four equivalent KO5 trigonal bipyramids, edges with two equivalent KO6 pentagonal pyramids, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi5+ atom. In the second O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the third O2- site, O2- is bonded to five K1+ and one Bi5+ atom to form a mixture of distorted corner and edge-sharing OK5Bi octahedra. The corner-sharing octahedra tilt angles range from 13–23°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO2 by Materials Project

KBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of K–O bond distances ranging from 2.75–2.96 Å. Bi3+ is bonded in a see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.13 Å) and two longer (2.37 Å) Bi–O bond lengths. O2- is bonded to three equivalent K1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OK3Bi2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Bi5O13 by Materials Project

K9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 square pyramid, a cornercorner with one BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, edges with two equivalent KO5 square pyramids, edges with two equivalent BiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two KO6 octahedra, a cornercorner with one BiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 square pyramids, a cornercorner with one BiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and edges with four KO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 square pyramid, and edges with three KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with three equivalent KO5 square pyramids, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with two KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three KO5 trigonal bipyramids, edges with two equivalent KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with three equivalent KO6 octahedra, an edgeedge with one KO5 square pyramid, an edgeedge with one BiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four KO5 trigonal bipyramids, and edges with three KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. There are two shorter (2.04 Å) and two longer (2.05 Å) Bi–O bond lengths. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.69 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.91 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, corners with two OK4Bi trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two equivalent OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded to four K1+ and two Bi+3.40+ atoms to form distorted OK4Bi2 octahedra that share corners with four OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with two equivalent OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Bi+3.40+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to four K1+ and one Bi+3.40+ atom to form distorted OK4Bi trigonal bipyramids that share a cornercorner with one OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, and edges with five OK5Bi octahedra. The corner-sharing octahedral tilt angles are 82°. In the ninth O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra and an edgeedge with one OK4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–27°. In the tenth O2- site, O2- is bonded to three K1+ and two Bi+3.40+ atoms to form distorted OK3Bi2 square pyramids that share corners with two equivalent OK3Bi2 square pyramids, corners with two equivalent OK3Bi2 trigonal bipyramids, edges with three OK5Bi octahedra, and an edgeedge with one OK3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, edges with two equivalent OK3Bi2 square pyramids, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–27°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and two equivalent Bi+3.40+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with two OK5Bi octahedra, corners with two equivalent OK3Bi2 square pyramids, a cornercorner with one OK4Bi trigonal bipyramid, edges with three OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and an edgeedge with one OK3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.16 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.29 Å. In the fifth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.84 Å. In the sixth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.86 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.56–3.28 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.05 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.14 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.06 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.12 Å. In the thirteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.06 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the fifteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.13 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.86 Å. In the seventeenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.87 Å. In the eighteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.18 Å. There are eighteen inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.14–2.19 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.21 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.11–2.20 Å. In the fifth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the sixth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the seventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the eighth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the ninth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.10–2.20 Å. In the tenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.14–2.20 Å. In the eleventh Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. In the twelfth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the thirteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. In the fourteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the fifteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the sixteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.12–2.20 Å. In the seventeenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.20 Å. In the eighteenth Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the fifteenth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twentieth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-second O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Bi5+ atoms. In the thirty-third O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-fifth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Bi5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Bi5+ atoms. In the fortieth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two Bi5+ atoms. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Bi5+ atoms. In the forty-second O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7(Bi3O8)3 by Materials Project

K7(Bi3O8)3 is (Cubic) Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with two equivalent BiO12 cuboctahedra, faces with four KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.95–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with three equivalent BiO12 cuboctahedra, corners with nine KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.02–3.27 Å. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share a cornercorner with one BiO12 cuboctahedra, corners with eleven KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.00–3.29 Å. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with two equivalent BiO12 cuboctahedra, corners with ten KO12 cuboctahedra, a faceface with one BiO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.98–3.30 Å. There are three inequivalent Bi+4.56+ sites. In the first Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.17 Å. In the second Bi+4.56+ site, Bi+4.56+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, a faceface with one BiO12 cuboctahedra, and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–O bond distances ranging from 2.13–2.16 Å. In the third Bi+4.56+ site, Bi+4.56+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with twelve KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.78–2.80 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four K1+ and two Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the fifth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to four K1+ and two equivalent Bi+4.56+ atoms to form a mixture of distorted corner, edge, and face-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and three Bi+4.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.78 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.09 Å. There are three inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and four longer (2.17 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.13–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms. In the seventh O2- site, O2- is bonded to two K1+ and two Bi5+ atoms to form a mixture of distorted edge and corner-sharing OK2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiO3 by Materials Project

KBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent BiO6 octahedra. All K–O bond lengths are 3.03 Å. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.14 Å. O2- is bonded to four equivalent K1+ and two equivalent Bi5+ atoms to form a mixture of distorted face, edge, and corner-sharing OK4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Bi6O19 by Materials Project

K6Bi6O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.69–3.29 Å. In the third K site, K is bonded in a 4-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Bi–O bond distances ranging from 2.12–2.18 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Bi–O bond distances ranging from 2.13–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and two Bi atoms. In the second O site, O is bonded in a 3-coordinate geometry to two K and two Bi atoms. In the third O site, O is bonded to two K and two Bi atoms to form distorted corner-sharing OK2Bi2 trigonal pyramids. In the fourth O site, O is bonded to two K and two Bi atoms to form distorted corner-sharing OK2Bi2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two K and two Bi atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to six K atoms. In the seventh O site, O is bonded in a distorted water-like geometry to four K and two equivalent Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Bi atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to three K and two equivalent Bi atoms. In the tenth O site, O is bonded in a distorted water-like geometry to three K and two Bi atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to two K and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8BiO3 by Materials Project

K8BiO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to one Bi and three equivalent O atoms to form a mixture of distorted corner and edge-sharing KBiO3 tetrahedra. The K–Bi bond length is 3.33 Å. All K–O bond lengths are 3.00 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent K atoms. O is bonded in a body-centered cubic geometry to eight equivalent K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi2O5 by Materials Project

K2Bi2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight equivalent BiO5 square pyramids. There are four shorter (3.08 Å) and eight longer (3.26 Å) K–O bond lengths. Bi4+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with five equivalent BiO5 square pyramids and faces with four equivalent KO12 cuboctahedra. There are one shorter (2.11 Å) and four longer (2.20 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Bi4+ atoms. In the second O2- site, O2- is bonded to four equivalent K1+ and two equivalent Bi4+ atoms to form a mixture of distorted edge and corner-sharing OK4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗