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DOE OSTI2020

Materials Data on Sr9Cd4Bi9 by Materials Project

Sr9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.50 Å) and two longer (3.76 Å) Sr–Cd bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.44–3.55 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Sr–Cd bond lengths are 3.47 Å. There are a spread of Sr–Bi bond distances ranging from 3.38–3.54 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to two equivalent Cd and six Bi atoms. Both Sr–Cd bond lengths are 3.79 Å. There are two shorter (3.50 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Sr–Cd bond length is 3.52 Å. There are a spread of Sr–Bi bond distances ranging from 3.47–3.71 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.68 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.97–3.26 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.98–3.13 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Sr and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Sr and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr and two Cd atoms. In the fifth Bi site, Bi is bonded to six Sr and one Cd atom to form a mixture of distorted edge and corner-sharing BiSr6Cd pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Mn4Bi9 by Materials Project

Ca9Mn4Bi9 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.66 Å. There are two shorter (3.33 Å) and four longer (3.44 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ca–Bi bond distances ranging from 3.27–3.45 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two Mn and six Bi atoms. There are one shorter (3.33 Å) and one longer (3.74 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.26–3.58 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Mn and six Bi atoms. Both Ca–Mn bond lengths are 3.28 Å. There are a spread of Ca–Bi bond distances ranging from 3.23–3.74 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (3.31 Å) and two longer (3.63 Å) Ca–Mn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.25–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.96 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Ca and four Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.82–2.95 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Mn atoms. In the second Bi site, Bi is bonded to six Ca and one Mn atom to form a mixture of distorted edge and corner-sharing BiCa6Mn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Ca and two equivalent Mn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Mn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi by Materials Project

KBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.64–3.91 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.67–4.13 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.65–3.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.11 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.07 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six K and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi by Materials Project

BiRb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.76–4.13 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.80–4.29 Å. In the third Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.79–4.35 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.78–4.13 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.10 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Rb and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Rb and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi25O39 by Materials Project

TlBi25O39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Tl3+ is bonded to four O2- atoms to form TlO4 tetrahedra that share corners with eleven BiO5 square pyramids. There are a spread of Tl–O bond distances ranging from 2.18–2.21 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.61 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 2.11–2.66 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the fifth 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 TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.63 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 2.11–2.77 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids, a cornercorner with one TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.56 Å. In the eighth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the ninth 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 2.11–2.61 Å. In the tenth 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 eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.73 Å. In the twelfth 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 TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.57 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.64 Å. In the fourteenth 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 TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth 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 2.11–2.62 Å. In the sixteenth 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 2.10–2.36 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the eighteenth 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 TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the nineteenth 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 2.13–2.75 Å. In the twentieth 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 TlO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.55 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one TlO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.71 Å. In the twenty-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 2.13–2.77 Å. In the twenty-third 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 2.11–2.45 Å. In the twenty-fourth 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 2.10–2.42 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.13 Å) Bi–O bond lengths. There are thirty-nine 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 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. 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 3-coordinate 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 3-coordinate 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 in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form distorted corner-sharing OTlBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Tl3+ and three Bi3+ atoms to form corner-sharing OTlBi3 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11Bi10 by Materials Project

Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi25O39 by Materials Project

Bi25FeO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four BiO5 square pyramids. All Fe–O bond lengths are 1.93 Å. There are twenty-five inequivalent Bi3+ sites. In the first 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 2.11–2.63 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 2.12–2.70 Å. In the third 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 2.10–2.47 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fifth 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 2.11–2.64 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 2.14–2.60 Å. In the seventh 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 2.11–2.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the eleventh 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 2.11–2.62 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the thirteenth 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 2.11–2.67 Å. In the fourteenth 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 2.10–2.69 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the sixteenth 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 2.10–2.47 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the twenty-first 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 2.10–2.72 Å. In the twenty-second 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 2.10–2.46 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.59 Å. In the twenty-fifth 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 2.11–2.66 Å. There are thirty-nine 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 distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. 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 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. 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 distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 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 to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi5O9 by Materials Project

SrBi5O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SrBi5O9 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.17 Å. There are five inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO5 square pyramids and edges with two equivalent BiO7 hexagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.24 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid and corners with six BiO4 trigonal pyramids. There are one shorter (2.08 Å) and three longer (2.32 Å) Bi–O bond lengths. In the third Bi+3.20+ site, Bi+3.20+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO4 trigonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.34–2.65 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.62 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two equivalent BiO7 hexagonal pyramids and corners with six BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.07–2.34 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with six OSr2Bi2 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSrBi3 tetrahedra. In the third O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form OSrBi3 tetrahedra that share corners with six OSrBi3 tetrahedra, edges with four OSr2Bi2 tetrahedra, and an edgeedge with one OSrBi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.20+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+3.20+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with six OSr2Bi2 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, and edges with three OSrBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and three Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded to four Bi+3.20+ atoms to form distorted OBi4 tetrahedra that share corners with three OSr2Bi2 tetrahedra, corners with four equivalent OSrBi3 trigonal pyramids, and edges with three OSrBi3 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+3.20+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSrBi3 tetrahedra, edges with two OSr2Bi2 tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Bi+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi5O9 by Materials Project

SrBi5O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one SrBi5O9 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to six O2- atoms to form distorted SrO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with two equivalent BiO5 trigonal bipyramids, corners with three BiO4 trigonal pyramids, edges with two equivalent SrO6 octahedra, and edges with four equivalent BiO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.64 Å. There are five inequivalent Bi+3.20+ sites. In the first Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share corners with two equivalent SrO6 octahedra, a cornercorner with one BiO7 pentagonal bipyramid, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Bi–O bond distances ranging from 2.08–2.35 Å. In the second Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one SrO6 octahedra, corners with four equivalent BiO5 trigonal bipyramids, edges with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO5 square pyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.13–2.46 Å. In the third Bi+3.20+ site, Bi+3.20+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three BiO4 trigonal pyramids, edges with four equivalent SrO6 octahedra, edges with two equivalent BiO7 pentagonal bipyramids, edges with two equivalent BiO5 square pyramids, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.70 Å. In the fourth Bi+3.20+ site, Bi+3.20+ is bonded to five O2- atoms to form BiO5 trigonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four equivalent BiO5 square pyramids, corners with two equivalent BiO5 trigonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Bi–O bond distances ranging from 2.14–2.28 Å. In the fifth Bi+3.20+ site, Bi+3.20+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one SrO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.10–2.31 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Bi+3.20+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Bi+3.20+ atoms. In the third O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form OSrBi3 tetrahedra that share corners with nine OSrBi3 tetrahedra and edges with three OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.20+ atoms to form OBi4 tetrahedra that share corners with four OBi4 tetrahedra and edges with three OSrBi3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.20+ atoms. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+3.20+ atoms to form a mixture of distorted corner and edge-sharing OSrBi3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.20+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+3.20+ atoms to form OSr2Bi2 tetrahedra that share corners with six OSrBi3 tetrahedra and edges with three OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi25BO39 by Materials Project

BBi25O39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are twenty-five 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 2.13–2.35 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 2.12–2.96 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.17–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.93 Å. In the seventh 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 2.15–2.62 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 2.10–2.33 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. In the tenth 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 2.13–2.50 Å. In the eleventh 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 2.22–2.65 Å. In the twelfth 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 2.10–2.54 Å. In the thirteenth 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 2.21–2.77 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.49 Å. In the fifteenth 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 2.16–2.63 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.63 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share a cornercorner with one BiO5 square pyramid and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.13–2.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.90 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.54 Å. In the twenty-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 2.13–2.64 Å. In the twenty-third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.67 Å. In the twenty-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 2.15–2.80 Å. In the twenty-fifth 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 2.10–2.39 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four 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 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 T-shaped geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4(BO4)3 by Materials Project

Bi4(BO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are four inequivalent Bi+3.75+ sites. In the first Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.86 Å. In the second Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.67 Å. In the third Bi+3.75+ site, Bi+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.91 Å. In the fourth Bi+3.75+ site, Bi+3.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the second O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.75+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.75+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and one Bi+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBi25O39 by Materials Project

Bi25GaO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BiO5 square pyramids. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. There are twenty-five 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 2.10–2.48 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 2.13–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 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 2.12–2.69 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the sixth 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 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 2.10–2.68 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.65 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.61 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.61 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth 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 2.10–2.38 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.73 Å. In the nineteenth 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 2.11–2.61 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.58 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the twenty-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 2.11–2.63 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the twenty-fifth 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 2.11–2.68 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees 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 to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate 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 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. 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 Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(BiO3)4 by Materials Project

Li5(BiO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the third Li site, Li is bonded to five O atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–84°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with four BiO6 octahedra, corners with two equivalent LiO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–73°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four BiO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO6 octahedra, edges with four BiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Li–O bond distances ranging from 2.04–2.54 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with two BiO6 octahedra, edges with three equivalent LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.27 Å. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent LiO5 square pyramids, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Bi–O bond distances ranging from 2.11–2.18 Å. In the third Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Bi–O bond distances ranging from 2.15–2.19 Å. In the fourth Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Bi–O bond distances ranging from 2.18–2.41 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two equivalent Bi atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Bi atoms. In the sixth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the seventh O site, O is bonded to two Li and two Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 tetrahedra. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two equivalent Bi atoms. In the ninth O site, O is bonded to two Li and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OLi2Bi2 trigonal pyramids. In the tenth O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the eleventh O site, O is bonded to two Li and two Bi atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb11Bi10 by Materials Project

Yb11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.26–3.55 Å. In the second Yb site, Yb is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing YbBi7 pentagonal bipyramids. There are a spread of Yb–Bi bond distances ranging from 3.25–3.70 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to nine Bi atoms. There are four shorter (3.56 Å) and five longer (3.71 Å) Yb–Bi bond lengths. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Yb–Bi bond distances ranging from 3.05–3.85 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Yb atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to eight Yb atoms. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Yb and two Bi atoms. There are one shorter (3.18 Å) and one longer (3.31 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 11-coordinate geometry to seven Yb and four Bi atoms. Both Bi–Bi bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrFe5Bi4O15 by Materials Project

SrFe5Bi4O15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.24 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.25 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.24 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to three O2- atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Fe+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi by Materials Project

CsBi is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.90–4.32 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.59 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.92–4.41 Å. In the fourth Cs site, Cs is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Cs–Bi bond distances ranging from 3.88–4.33 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to six Cs and two equivalent Bi atoms. There are one shorter (3.07 Å) and one longer (3.09 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Cs and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi9Rh2I3 by Materials Project

Rh2Bi9I(I)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of four hydriodic acid molecules and one Rh2Bi9I ribbon oriented in the (0, 1, 0) direction. In the Rh2Bi9I ribbon, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.80–2.92 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted L-shaped geometry to two equivalent Rh atoms. In the second Bi site, Bi is bonded in an L-shaped geometry to two equivalent Rh and one Bi atom. The Bi–Bi bond length is 3.27 Å. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Rh, three Bi, and one I atom. Both Bi–Bi bond lengths are 3.24 Å. The Bi–I bond length is 3.54 Å. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Rh and one Bi atom. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Rh atoms. In the sixth Bi site, Bi is bonded in a 7-coordinate geometry to two equivalent Rh atoms. I is bonded in a distorted single-bond geometry to one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCdBi2 by Materials Project

SrCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.51 Å) and four longer (3.56 Å) Sr–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing CdBi4 cuboctahedra. All Cd–Bi bond lengths are 3.10 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.32 Å. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗