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Materials Data on Ba4Bi3F17 by Materials Project

Ba4Bi3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.32 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.67–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.66–3.25 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.19 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.28 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.04 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.68–3.17 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.34–2.45 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.33–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.32–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded to six Ba2+ atoms to form a mixture of distorted face and corner-sharing FBa6 octahedra. In the second F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. In the third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa2Bi2 tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the fifth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the sixth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. In the eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa2Bi2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa2Bi2 tetrahedra, and a faceface with one FBa6 octahedra. In the sixteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa2Bi2 tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Bi3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Bi3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form distorted FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. In the thirtieth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with eleven FBa3Bi tetrahedra, edges with five FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa4 tetrahedra, and edges with five FBa3Bi tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Bi3+ atoms to form FBa2Bi2 tetrahedra that share a cornercorner with one FBa6 octahedra, corners with ten FBa3Bi tetrahedra, and edges with four FBa3Bi tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the thirty-third F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with twelve FBa3Bi tetrahedra, edges with six FBa3Bi tetrahedra, and a faceface with one FBa6 octahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Bi3+ atom to form distorted FBa3Bi tetrahedra that share corners with two equivalent FBa6 octahedra, corners with eleven FBa3Bi tetrahedra, and edges with five FBa2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Bi11O20 by Materials Project

Co2Bi11O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There is three shorter (1.82 Å) and one longer (1.84 Å) Co–O bond length. There are eleven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.57 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.38 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.76 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.96 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.84 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+3.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Co+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Co+3.50+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Co+3.50+ and three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Co+3.50+ and three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Bi5O12 by Materials Project

Sm3Bi5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.36–2.38 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–O bond distances ranging from 2.37–2.39 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sm–O bond distances ranging from 2.36–2.39 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.52 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 tetrahedra that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSmBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-third O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbBiO3 by Materials Project

BiYbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, an edgeedge with one YbO6 octahedra, and edges with two BiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Yb–O bond distances ranging from 2.31–2.56 Å. In the second Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with two YbO6 octahedra, a cornercorner with one BiO5 square pyramid, edges with two BiO6 octahedra, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of Yb–O bond distances ranging from 2.23–2.56 Å. In the third Yb3+ site, Yb3+ is bonded to five O2- atoms to form distorted YbO5 trigonal bipyramids that share a cornercorner with one YbO6 octahedra, corners with three BiO6 octahedra, a cornercorner with one BiO5 square pyramid, an edgeedge with one YbO6 octahedra, and an edgeedge with one YbO5 square pyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Yb–O bond distances ranging from 2.24–2.47 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.63 Å. In the fifth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one BiO6 octahedra, and an edgeedge with one YbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–O bond distances ranging from 2.24–2.62 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.51 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.60 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.57 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three BiO6 octahedra, a cornercorner with one YbO5 trigonal bipyramid, an edgeedge with one YbO6 octahedra, an edgeedge with one YbO5 square pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Bi–O bond distances ranging from 2.09–2.26 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one BiO5 square pyramid, and an edgeedge with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Bi–O bond distances ranging from 2.10–2.24 Å. In the third Bi3+ site, Bi3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.04–2.30 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one YbO6 octahedra, corners with three BiO6 octahedra, a cornercorner with one YbO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of Bi–O bond distances ranging from 2.22–2.37 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.70 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one YbO6 octahedra, corners with two BiO6 octahedra, a cornercorner with one BiO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Bi–O bond distances ranging from 2.07–2.28 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three BiO6 octahedra, a cornercorner with one BiO5 square pyramid, a cornercorner with one YbO5 trigonal bipyramid, and an edgeedge with one YbO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of Bi–O bond distances ranging from 2.07–2.23 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with two OYbBi3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Yb3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with eight OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eight OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eight OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with eleven OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with two OYb3Bi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Yb3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with seven OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with nine OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with five OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with ten OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and edges with two OYbBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 trigonal pyramids that share corners with eight OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with four OYb3Bi tetrahedra. In the fourteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with nine OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with three OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with five OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with five OYbBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with ten OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, and edges with three OYb3Bi tetrahedra. In the seventeenth O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, edges with four OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form OYbBi3 tetrahedra that share corners with six OYbBi3 tetrahedra, corners with two OYbBi3 trigonal pyramids, and edges with four OYb3Bi tetrahedra. In the nineteenth O2- site, O2- is bonded to one Yb3+ and three Bi3+ atoms to form distorted OYbBi3 tetrahedra that share corners with nine OYbBi3 tetrahedra, corners with three OYbBi3 trigonal pyramids, and edges with three OYb3Bi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Yb3+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with eleven OYbBi3 tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with two OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, corners with two OYbBi3 trigonal pyramids, edges with four OYb3Bi tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to three Yb3+ and one Bi3+ atom to form distorted OYb3Bi tetrahedra that share corners with nine OYb3Bi tetrahedra, a cornercorner with one OYbBi3 trigonal pyramid, edges with three OYbBi3 tetrahedra, and an edgeedge with one OYbBi3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with four SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sn–Te bond distances ranging from 3.12–3.25 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with four BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Sn–Te bond distances ranging from 3.02–3.47 Å. In the third Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with six SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sn–Te bond distances ranging from 3.14–3.24 Å. In the fourth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with four SnTe6 octahedra, edges with four BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Sn–Te bond distances ranging from 3.05–3.41 Å. In the fifth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, edges with five BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Sn–Te bond distances ranging from 3.14–3.27 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Bi–Te bond distances ranging from 3.03–3.39 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Bi–Te bond distances ranging from 3.17–3.20 Å. In the third Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.10–3.28 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 2.98–3.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.00–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with five SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 3.01–3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.05–3.36 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the ninth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six SnTe6 octahedra, corners with six BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, and faces with two SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Bi–Te bond distances ranging from 3.08–3.29 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two BiTe6 octahedra, corners with four SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Bi–Te bond distances ranging from 3.10–3.32 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded to one Sn2+ and five Bi3+ atoms to form TeSnBi5 octahedra that share a cornercorner with one TeSn4Bi2 octahedra, corners with two equivalent TeBi5 square pyramids, edges with six TeSnBi5 octahedra, and an edgeedge with one TeBi5 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth Te2- site, Te2- is bonded to five Bi3+ atoms to form TeBi5 square pyramids that share corners with two equivalent TeSnBi5 octahedra, edges with three TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth Te2- site, Te2- is bonded to three Sn2+ and three Bi3+ atoms to form TeSn3Bi3 octahedra that share corners with three TeSn4Bi2 octahedra and edges with nine TeSnBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn3Bi3 octahedra, edges with seven TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn4Bi2 octahedra, edges with seven TeSn3Bi3 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share corners with three TeSnBi5 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ and two equivalent Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded to two equivalent Sn2+ and three Bi3+ atoms to form TeSn2Bi3 square pyramids that share corners with two equivalent TeSn4Bi2 octahedra, edges with three TeSn2Bi4 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventeenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share a cornercorner with one TeSn3Bi3 octahedra, corners with two equivalent TeSn2Bi3 square pyramids, edges with six TeSn2Bi4 octahedra, and an edgeedge with one TeSn2Bi3 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn2+ and two Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sn2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7LaCu4(BiO3)8 by Materials Project

Sr7LaCu4(BiO3)8 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with two BiO5 square pyramids, a cornercorner with one CuO5 trigonal bipyramid, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.42–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.78 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.88 Å) and one longer (2.33 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.87 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.22–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.12 Å) and two longer (2.20 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.83 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, an edgeedge with one CuO5 trigonal bipyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.19–2.62 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 pentagonal pyramid and a cornercorner with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.20–2.67 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form OSr4Bi trigonal bipyramids that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr2CuBi2 trigonal bipyramid, and an edgeedge with one OSr2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one La3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and three Bi3+ atoms to form distorted OSr2Bi3 trigonal bipyramids that share a cornercorner with one OSr2CuBi2 trigonal bipyramid, an edgeedge with one OSr4Bi trigonal bipyramid, and a faceface with one OSr3CuBi2 octahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr2CuBi2 trigonal bipyramids that share corners with two OSr4Bi trigonal bipyramids and an edgeedge with one OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Bi3+, and one O2- atom. The O–O bond length is 1.52 Å. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Cu+1.75+, and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Cu+1.75+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form distorted OSr3Bi tetrahedra that share a cornercorner with one OSr3CuBi2 octahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and an edgeedge with one OSr2CuBi2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Bi3+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to three Sr2+, one Cu+1.75+, and two Bi3+ atoms to form distorted OSr3CuBi2 octahedra that share a cornercorner with one OSr3Bi tetrahedra, a cornercorner with one OSr4Bi trigonal bipyramid, and a faceface with one OSr2Bi3 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Cu+1.75+, and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+, one La3+, and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Cu+1.75+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Sr2+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrBi8O15 by Materials Project

Bi8(CrO4)O11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–73°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.67 Å) and one longer (1.68 Å) Cr–O bond length. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.21 Å) and two longer (2.31 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three CrO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.75 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.83 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.10 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.92 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.95 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.86 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.86 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two equivalent Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Bi8O27 by Materials Project

Bi8La10O27 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 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.65 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.33–2.66 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.43–2.51 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted edge-sharing LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.45–2.54 Å. In the fifth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.06 Å. In the sixth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–3.02 Å. In the seventh La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the eighth La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the ninth La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 Å. In the tenth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two BiO4 trigonal pyramids and edges with two LaO7 hexagonal pyramids. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LaO7 pentagonal bipyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.33 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.24 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.02 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.07 Å) and one longer (2.13 Å) Bi–O bond lengths. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form distorted OLa3Bi tetrahedra that share corners with eleven OLa4 tetrahedra, edges with four OLa4 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa3Bi tetrahedra. In the sixth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, edges with four OLa2Bi2 tetrahedra, and an edgeedge with one OLaBi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra and edges with five OLa3Bi tetrahedra. In the ninth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 tetrahedra that share corners with nine OLa4 tetrahedra, corners with two equivalent OLaBi3 trigonal pyramids, and edges with three OLa3Bi tetrahedra. In the tenth O2- site, O2- is bonded to one La3+ and three Bi3+ atoms to form distorted OLaBi3 trigonal pyramids that share corners with eleven OLa4 tetrahedra and edges with three OLa3Bi tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Bi2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa3Bi tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with twelve OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with four OLa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with thirteen OLa4 tetrahedra and edges with four OLa2Bi2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with seven OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa4 tetrahedra. In the eighteenth O2- site, O2- is bonded to two La3+ and two Bi3+ atoms to form distorted OLa2Bi2 tetrahedra that share corners with six OLa2Bi2 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with nine OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-first O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa2Bi2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra, a cornercorner with one OLaBi3 trigonal pyramid, and edges with five OLa3Bi tetrahedra. In the twenty-third O2- site, O2- is bonded to three La3+ and one Bi3+ atom to form OLa3Bi tetrahedra that share corners with ten OLa4 tetrahedra and edges with five OLa2Bi2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTi6Bi7O24 by Materials Project

PrTi6Bi7O24 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.98 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ti–O bond distances ranging from 1.87–2.06 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.45 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.72 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.07 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+, two Ti4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+, two Ti4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2S2O9 by Materials Project

Bi2S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–3.08 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.98 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.90 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.99 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.50 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.80 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the fourth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fifth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the sixth S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.54 Å) S–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi10O17 by Materials Project

Ca2Bi10O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.85 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.45 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.34 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.31 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.75 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.36 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with seven OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with five OCa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form OCaBi3 tetrahedra that share corners with seven OCaBi3 tetrahedra, a cornercorner with one OCaBi3 trigonal pyramid, and edges with five OCa2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with seven OCa2Bi2 tetrahedra, edges with three OCaBi3 tetrahedra, and edges with two OCaBi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 tetrahedra that share corners with ten OCa2Bi2 tetrahedra, edges with two OCaBi3 tetrahedra, and edges with two OCaBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 tetrahedra. In the ninth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 trigonal pyramids that share corners with two OCaBi3 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCa2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 trigonal pyramids that share corners with two OCaBi3 tetrahedra, corners with two equivalent OCaBi3 trigonal pyramids, and edges with three OCa2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with eleven OCaBi3 tetrahedra, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with five OCa2Bi2 tetrahedra and edges with three OCaBi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form distorted OCaBi3 tetrahedra that share corners with eleven OCaBi3 tetrahedra, edges with two OCa2Bi2 tetrahedra, and an edgeedge with one OCaBi3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with five OCa2Bi2 tetrahedra and edges with two OCaBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(MoO7)3 by Materials Project

Bi8Mo3O21 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the third Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–1.85 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.95 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.97 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.00 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.05 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.89 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge6Bi7O22 by Materials Project

Ge6Bi7O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Ge–O bond length. In the second Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. In the fourth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fifth Ge+3.83+ site, Ge+3.83+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two BiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.75–1.79 Å. In the sixth Ge+3.83+ site, Ge+3.83+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ge–O bond distances ranging from 1.80–1.82 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four GeO4 tetrahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.71 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.75 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.64 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ge+3.83+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ge+3.83+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4(BiO2)9 by Materials Project

Ni4(BiO2)9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.94–2.02 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.93–2.09 Å. In the fourth Ni+2.25+ site, Ni+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.92–2.05 Å. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.60 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.96 Å. In the sixth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two BiO5 square pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.50 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.48 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent BiO6 pentagonal pyramids, a cornercorner with one BiO5 square pyramid, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.48 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni+2.25+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share a cornercorner with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.25+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ni+2.25+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+2.25+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ni+2.25+ and four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ni+2.25+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ni+2.25+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share an edgeedge with one ONi2Bi2 tetrahedra and an edgeedge with one OBi4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Ni+2.25+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONi2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O7F by Materials Project

Bi5O7F crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Bi5O7F ribbon oriented in the (1, 0, 0) direction. there are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. In the third Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.26 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.40 Å. There are one shorter (2.69 Å) and one longer (2.74 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.89 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.86 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.40 Å. There are one shorter (2.66 Å) and one longer (2.77 Å) Bi–F bond lengths. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.12–2.26 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.76 Å. In the tenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.59 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and one F1- atom. The O–F bond length is 2.60 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Na–O bond distances ranging from 2.32–2.70 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.69 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.75 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.78 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.74 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.76 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.29–2.70 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.43 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.41 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi5O8 by Materials Project

NaBi5O8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one NaBi5O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.48 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.19–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.95 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.70 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi3 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2MgCuBi2F14 by Materials Project

Ba2MgCuBi2F14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.11 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.95–2.52 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Mg–F bond distances ranging from 1.95–2.52 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two BiF7 pentagonal bipyramids and edges with two BiF7 pentagonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.93–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with two BiF7 pentagonal bipyramids and edges with two BiF7 pentagonal bipyramids. There are a spread of Cu–F bond distances ranging from 1.93–2.58 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.58 Å. In the third Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven F1- atoms to form distorted BiF7 pentagonal bipyramids that share a cornercorner with one CuF6 octahedra and an edgeedge with one CuF6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Bi–F bond distances ranging from 2.22–2.59 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twenty-third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one Bi3+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Mg2+, one Cu2+, and one Bi3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Mg2+, and one Bi3+ atom. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi3+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗