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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBa4Bi3O by Materials Project

KBa4Bi3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K is bonded in a square co-planar geometry to four equivalent Bi atoms. All K–Bi bond lengths are 3.64 Å. Ba is bonded in a single-bond geometry to five Bi and one O atom. There are a spread of Ba–Bi bond distances ranging from 3.66–3.92 Å. The Ba–O bond length is 2.57 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent K, six equivalent Ba, and one Bi atom. The Bi–Bi bond length is 3.11 Å. In the second Bi site, Bi is bonded in a 10-coordinate geometry to eight equivalent Ba atoms. O is bonded in a tetrahedral geometry to four equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2(BiO3)3 by Materials Project

KBa2(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (3.09 Å) and six longer (3.19 Å) K–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.10 Å. There are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.18 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.18 Å) and three longer (2.22 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, three equivalent Ba2+, and two Bi+4.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.33+ atoms to form a mixture of distorted corner and face-sharing OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(BiO3)3 by Materials Project

K2Ba(BiO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with nine equivalent KO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 3.05–3.14 Å. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are six shorter (2.95 Å) and six longer (3.05 Å) Ba–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are three shorter (2.15 Å) and three longer (2.17 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K, one Ba, and two Bi atoms to form a mixture of distorted corner, edge, and face-sharing OK3BaBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with twenty-two OK2Ba2Bi2 octahedra, edges with four equivalent OK3BaBi2 octahedra, and faces with eight OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Bi2O7 by Materials Project

KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.72–3.10 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.89–3.15 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.09 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with five BiO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. There are five inequivalent O sites. In the first O site, O is bonded to one K, four equivalent Ba, and one Bi atom to form distorted OKBa4Bi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O site, O is bonded to four equivalent K, one Ba, and one Bi atom to form distorted OK4BaBi octahedra that share corners with seventeen OBa4Bi2 octahedra, edges with eight OKBa4Bi octahedra, and faces with four equivalent OK2Ba2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O site, O is bonded to four Ba and two equivalent Bi atoms to form distorted OBa4Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded to two equivalent K, two equivalent Ba, and two equivalent Bi atoms to form distorted OK2Ba2Bi2 octahedra that share corners with eighteen OKBa4Bi octahedra, edges with three OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the fifth O site, O is bonded to four equivalent Ba and two Bi atoms to form distorted OBa4Bi2 octahedra that share corners with twenty-two OKBa4Bi octahedra, edges with four equivalent OBa4Bi2 octahedra, and faces with eight OBa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3(BiO3)4 by Materials Project

KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of K–O bond distances ranging from 2.88–3.37 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.40 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, and faces with eight BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.39 Å. There are two inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.18–2.25 Å. In the second Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, faces with two equivalent KO12 cuboctahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Bi–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and two equivalent Bi+4.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and two equivalent Bi+4.25+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, three Ba2+, and two Bi+4.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2Bi2O9 by Materials Project

KBa2Bi2O9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six equivalent KO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with six equivalent BiO6 octahedra. There are six shorter (3.00 Å) and six longer (3.22 Å) K–O bond lengths. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with three equivalent KO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, faces with three equivalent KO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and faces with five equivalent BiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.32 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with three equivalent BiO6 octahedra, faces with three equivalent KO12 cuboctahedra, and faces with five equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–O bond lengths are 2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to two equivalent K, two equivalent Ba, and two equivalent Bi atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K, three equivalent Ba, and one Bi atom.

36 MATERIALS SCIENCE↗