Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “BI3”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2ZnCuBi2F14 by Materials Project

Ba2CuZnBi2F14 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 2.64–3.13 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 2.65–3.12 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 2.65–3.13 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 2.65–3.11 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 1.92–2.57 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 1.92–2.57 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 1.97–2.57 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Zn–F bond distances ranging from 1.97–2.57 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 72°. There are a spread of Bi–F bond distances ranging from 2.21–2.59 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 2.21–2.58 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 2.21–2.59 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 2.21–2.59 Å. There are twenty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, 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 Cu2+, one Zn2+, and one Bi3+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Cu2+, one Zn2+, 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 Zn2+, 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 3-coordinate geometry to one Ba2+, one Zn2+, 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 3-coordinate geometry to one Ba2+, one Zn2+, and one Bi3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Bi3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Ba2+, one Cu2+, one Zn2+, 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 3-coordinate geometry to one Ba2+, one Zn2+, 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 Zn2+, 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 Cu2+, one Zn2+, and one Bi3+ atom. In the twenty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, 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↗
DOE OSTI2020

Materials Data on Mg(BiO2)2 by Materials Project

Bi2MgO4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Mg–O bond distances ranging from 2.04–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.54 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.15–2.30 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five BiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.12–2.59 Å. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three BiO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.47 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent BiO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Bi–O bond distances ranging from 2.20–2.34 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three BiO4 tetrahedra, corners with two equivalent BiO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Bi–O bond distances ranging from 2.21–2.32 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Bi–O bond distances ranging from 2.17–2.35 Å. In the ninth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Bi–O bond distances ranging from 2.14–2.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Bi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BiO2)2 by Materials Project

CaBi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are two shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are two shorter (2.39 Å) and four longer (2.40 Å) Ca–O bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent BiO6 octahedra. All Ca–O bond lengths are 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five BiO6 octahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Ca–O bond lengths. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.42 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent BiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.50 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO4 tetrahedra, edges with two equivalent BiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.32 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five BiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.46 Å. In the seventh Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Bi–O bond distances ranging from 2.26–2.30 Å. In the eighth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.27–2.30 Å. In the ninth Bi3+ site, Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Bi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTi6Bi7O24 by Materials Project

LaTi6Bi7O24 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. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.62 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 18–24°. There are a spread of Ti–O bond distances ranging from 1.85–2.12 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 18–24°. There are a spread of Ti–O bond distances ranging from 1.82–2.14 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 1.78–2.38 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 1.76–2.41 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 1.77–2.35 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 1.79–2.37 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 2.22–2.57 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 2.22–2.59 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 2.22–2.61 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 2.23–2.70 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 2.31–2.60 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 2.26–2.58 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 2.31–2.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+, two Ti4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi12W2(ClO8)3 by Materials Project

W2MnBi12(O8Cl)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.43–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.37–3.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.39–3.52 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.41–3.56 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.53 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.02 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 2.25–2.89 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+, one Mn3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. 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. The O–Bi bond length is 2.25 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. The O–Bi bond length is 2.75 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are one shorter (2.27 Å) and one longer (2.65 Å) O–Bi bond lengths. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. Both O–Bi bond lengths are 2.90 Å. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. There are one shorter (2.25 Å) and two longer (2.89 Å) O–Bi bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. The O–Bi bond length is 2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Bi4O29 by Materials Project

Cr8Bi4O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.78 Å. In the third Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the fourth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the fifth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.75 Å. In the sixth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the seventh Cr+5.75+ site, Cr+5.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.83 Å. In the eighth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. There are four 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 2.34–2.64 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 2.29–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with six CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.62 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.74 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.95 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.50 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.71 Å. There are four 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 2.25–2.82 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 2.28–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.54 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and corners with two LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two Bi3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

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 AlBi3Sb2O11 by Materials Project

Bi3(AlSb2)O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.92–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Al–O bond distances ranging from 1.91–2.00 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.65 Å. In the second 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 2.27–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.94 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.89 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.96 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two AlO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two AlO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Al3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+, two Bi3+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted L-shaped geometry to one Al3+, two Bi3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4Nb(BiO3)7 by Materials Project

Bi7Ti4NbO21 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first 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 1.78–2.41 Å. In the second 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 1.78–2.41 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of Nb–O bond distances ranging from 1.88–2.25 Å. 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 2.28–2.59 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 2.23–2.64 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 2.23–2.64 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 2.23–2.72 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 2.24–2.74 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 2.29–2.52 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 2.29–2.53 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Nb5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+, one Nb5+, and two equivalent Bi3+ atoms. In the twentieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb6S19 by Materials Project

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.42 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.22 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.14 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.52 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–S bond distances ranging from 2.65–3.14 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Bi–S bond distances ranging from 2.62–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.66–3.14 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.55 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. In the eighth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.77–2.88 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventh S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourteenth S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixteenth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventeenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBi3Sb2O11 by Materials Project

GaBi3Sb2O11 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ga–O bond distances ranging from 2.01–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Ga–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.66 Å. In the second 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 2.27–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.92 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.93 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.97 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with three SbO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two GaO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two GaO6 octahedra, corners with two SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+, two Bi3+, and one Sb5+ atom. 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 to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ga3+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ga3+, two Bi3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Bi3P12(Pb5O24)2 by Materials Project

Na7Bi3P12(Pb5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 2.26–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.05 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.06 Å. In the fifth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.99 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.00 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 2.25–2.93 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.82 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–3.02 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.04 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.31–2.78 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.07 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share a cornercorner with one PbO6 pentagonal pyramid, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.98 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.06 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.01 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.85 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. 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. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid and an edgeedge with one PbO6 pentagonal pyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PbO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Pb2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Na1+, one Bi3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Bi3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Pb2+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Pb2+, one Bi3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Pb2+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Bi8O17 by Materials Project

Bi8V2O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–1.98 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.95 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.61 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 2.19–2.83 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.22–2.59 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 2.21–2.79 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.20–2.60 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 2.27–2.73 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 2.27–3.05 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 2.26–2.72 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and 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 bent 150 degrees geometry to two equivalent V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three equivalent Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and three equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Bi8O17 by Materials Project

Bi8V2O17 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 square pyramids. There are a spread of V–O bond distances ranging from 1.73–1.92 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.93 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.38 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 2.20–2.67 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.38 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 2.18–2.78 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.26–2.39 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 2.32–2.98 Å. In the seventh Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.76 Å. In the eighth 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 2.32–2.77 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent 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 to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three equivalent Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and three equivalent Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent V5+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReBi9O17 by Materials Project

Bi9ReO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.81 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 2.16–2.96 Å. In the third Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.81 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 2.12–3.02 Å. In the fifth 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 2.14–2.64 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 2.18–2.68 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 2.17–2.53 Å. In the eighth 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 2.15–2.41 Å. In the ninth 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 2.11–2.37 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 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 4-coordinate geometry to four Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeBi2(Rh2O5)3 by Materials Project

CeBi2(Rh2O5)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.23–2.46 Å. In the third Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.46 Å. There are twelve inequivalent Rh+3.50+ sites. In the first Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the second Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the third Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the fourth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the fifth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the sixth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.10 Å. In the seventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eighth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the ninth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Rh–O bond distances ranging from 2.01–2.10 Å. In the tenth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.11 Å. In the eleventh Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. In the twelfth Rh+3.50+ site, Rh+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Rh–O bond distances ranging from 2.02–2.10 Å. There are five 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 2.23–2.54 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 2.25–2.55 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 2.25–2.55 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 2.25–2.55 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 2.25–2.54 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ce3+ and three Rh+3.50+ atoms to form distorted corner-sharing OCeRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.50+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.50+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Rh+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ce3+, two Rh+3.50+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Rh+3.50+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Rh+3.50+ and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two equivalent Rh+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ce3+ and two Rh+3.50+ atoms.

36 MATERIALS SCIENCE↗