Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Bi”

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

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

At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
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 Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.63 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four BiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.24–2.37 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–O bond lengths are 2.16 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O site, O is bonded to four Li and two Bi atoms to form a mixture of distorted corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O site, O is bonded to four Li and two Bi atoms to form a mixture of corner and edge-sharing OLi4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O5 by Materials Project

Bi3O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. The Bi–F bond length is 2.50 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 2.27–2.64 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.12–2.22 Å. The Bi–F bond length is 2.50 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 2.28–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are two shorter (2.12 Å) and one longer (2.21 Å) Bi–O bond lengths. The Bi–F bond length is 2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.21 Å. The Bi–F bond length is 2.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 3-coordinate geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBiO3 by Materials Project

CaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.04 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Bi–O bond distances ranging from 2.15–2.18 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and two Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two Bi 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 Bi19(O9F)3 by Materials Project

Bi19(O9F)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first 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 2.23–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.02 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 2.20–3.02 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.51 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Bi–F bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.43 Å. There are one shorter (2.89 Å) and one longer (2.92 Å) Bi–F bond lengths. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.49 Å. There are one shorter (2.90 Å) and one longer (2.94 Å) Bi–F bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.44 Å) and three longer (2.45 Å) Bi–O bond lengths. There are nine 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 trigonal non-coplanar geometry to three 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 five Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the third F1- site, F1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2O3 by Materials Project

Bi2O3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.54 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.54 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are three shorter (2.27 Å) and one longer (2.28 Å) Bi–O bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.55 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifteen 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 three Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. 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 three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O4F7 by Materials Project

Bi5O4F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.91 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.62 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.36 Å) and one longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.44 Å. There are a spread of Bi–F bond distances ranging from 2.33–2.61 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.50 Å. There are a spread of Bi–F bond distances ranging from 2.31–2.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one FBi4 tetrahedra, and edges with three OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and edges with three equivalent FBi4 tetrahedra. 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 to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.72 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiO3 by Materials Project

Li2BiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share corners with four LiO6 octahedra, corners with four BiO6 octahedra, edges with three LiO6 octahedra, edges with three BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–86°. There are a spread of Li–O bond distances ranging from 2.04–2.44 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with four BiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.15–2.41 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with six BiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with two equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.36 Å) and four longer (2.40 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with three equivalent BiO6 octahedra, edges with five LiO6 octahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with four equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°. In the second O site, O is bonded to three Li and two Bi atoms to form OLi3Bi2 square pyramids that share corners with six OLi4Bi2 octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 8–85°. In the third O site, O is bonded to four Li and two Bi atoms to form OLi4Bi2 octahedra that share corners with four OLi4Bi2 octahedra, corners with four equivalent OLi3Bi2 square pyramids, edges with seven OLi4Bi2 octahedra, and edges with three equivalent OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 0–15°.

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 SmBi3 by Materials Project

SmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Bi atoms to form a mixture of edge, corner, and face-sharing SmBi12 cuboctahedra. There are four shorter (3.33 Å) and eight longer (3.65 Å) Sm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.33 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmBi3 by Materials Project

PmBi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Bi atoms to form a mixture of edge, face, and corner-sharing PmBi12 cuboctahedra. There are four shorter (3.34 Å) and eight longer (3.65 Å) Pm–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 12-coordinate geometry to four equivalent Pm and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.34 Å. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBiO3 by Materials Project

ZnBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eight BiO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Zn–O bond distances ranging from 1.99–2.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.25 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Bi–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Zn and two Bi atoms to form distorted corner-sharing OZn2Bi2 tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to one Zn and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Co(BiO3)5 by Materials Project

Fe4Co(BiO3)5 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.16 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Co–O bond distances ranging from 1.97–2.14 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are ten 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 2.34–2.48 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 2.34–2.46 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 2.32–2.48 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 2.32–2.51 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 2.31–2.48 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 2.29–2.50 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 2.31–2.48 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 2.33–2.48 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 2.30–2.49 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 2.32–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Bi3Au10 by Materials Project

Ca2Au10Bi3 is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are nine shorter (3.34 Å) and three longer (3.36 Å) Ca–Au bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.34–3.37 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are nine shorter (3.34 Å) and three longer (3.40 Å) Ca–Au bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. There are a spread of Ca–Au bond distances ranging from 3.32–3.37 Å. There are ten inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.88 Å. There are two shorter (3.34 Å) and one longer (3.35 Å) Au–Bi bond lengths. In the second Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.84–2.89 Å. There are two shorter (3.37 Å) and one longer (3.44 Å) Au–Bi bond lengths. In the third Au1- site, Au1- is bonded to one Ca2+, six Au1-, and five Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCaBi5Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.83–2.90 Å. There are a spread of Au–Bi bond distances ranging from 3.28–3.38 Å. In the fourth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form AuCa3Bi3Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuCa3Bi3Au6 cuboctahedra, and faces with eighteen AuCa2Bi4Au6 cuboctahedra. There are three shorter (2.85 Å) and three longer (2.87 Å) Au–Au bond lengths. All Au–Bi bond lengths are 3.34 Å. In the fifth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Au bond lengths are 2.86 Å. All Au–Bi bond lengths are 3.35 Å. In the sixth Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Bi bond lengths are 3.34 Å. In the seventh Au1- site, Au1- is bonded to three equivalent Ca2+, six Au1-, and three equivalent Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. All Au–Bi bond lengths are 3.36 Å. In the eighth Au1- site, Au1- is bonded to six Au1- and six Bi2+ atoms to form AuBi6Au6 cuboctahedra that share corners with eighteen AuCa3Bi3Au6 cuboctahedra, edges with six equivalent AuBi6Au6 cuboctahedra, and faces with eighteen AuCaBi5Au6 cuboctahedra. All Au–Au bond lengths are 2.88 Å. There are three shorter (3.33 Å) and three longer (3.34 Å) Au–Bi bond lengths. In the ninth Au1- site, Au1- is bonded to two equivalent Ca2+, six Au1-, and four Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa2Bi4Au6 cuboctahedra. All Au–Au bond lengths are 2.85 Å. There are a spread of Au–Bi bond distances ranging from 3.35–3.40 Å. In the tenth Au1- site, Au1- is bonded to three Ca2+, six Au1-, and three Bi2+ atoms to form a mixture of corner, edge, and face-sharing AuCa3Bi3Au6 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.86 Å) Au–Au bond lengths. There are two shorter (3.35 Å) and one longer (3.39 Å) Au–Bi bond lengths. There are six inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the second Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the third Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fourth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the fifth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms. In the sixth Bi2+ site, Bi2+ is bonded in a 12-coordinate geometry to twelve Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiPb by Materials Project

KPbBi crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to six equivalent Pb and six equivalent Bi atoms. There are two shorter (4.03 Å) and four longer (4.12 Å) K–Pb bond lengths. There are four shorter (3.94 Å) and two longer (4.11 Å) K–Bi bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to four equivalent Pb and four equivalent Bi atoms. All K–Pb bond lengths are 4.07 Å. All K–Bi bond lengths are 3.96 Å. Pb is bonded in a 9-coordinate geometry to five K, two equivalent Pb, and two equivalent Bi atoms. There are one shorter (3.20 Å) and one longer (3.40 Å) Pb–Pb bond lengths. Both Pb–Bi bond lengths are 3.19 Å. Bi is bonded in a 12-coordinate geometry to five K, two equivalent Pb, and one Bi atom. The Bi–Bi bond length is 3.26 Å.

36 MATERIALS SCIENCE↗