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DOE OSTI2020

Materials Data on Li3Bi5(PO4)6 by Materials Project

Li3Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.93–2.77 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.69 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.45 Å. There are five 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 2.19–2.66 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 2.19–2.73 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 2.18–2.62 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.65 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 2.18–2.74 Å. There are six 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 BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 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 to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There is three shorter (1.55 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 BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two 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 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4Bi2O7 by Materials Project

Cd4Bi2O7 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. There are a spread of Cd–O bond distances ranging from 2.24–2.32 Å. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, corners with two BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.28–2.37 Å. In the third Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.31 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.53 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.98 Å. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, corners with three BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.16–2.38 Å. In the seventh Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO6 octahedra, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of Cd–O bond distances ranging from 2.25–2.52 Å. In the eighth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share a cornercorner with one CdO5 square pyramid, corners with two BiO5 square pyramids, an edgeedge with one BiO6 octahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Cd–O bond distances ranging from 2.26–2.54 Å. In the ninth Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO5 trigonal bipyramid, an edgeedge with one BiO6 pentagonal pyramid, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cd–O bond distances ranging from 2.21–2.45 Å. In the tenth Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.37 Å. In the eleventh Cd2+ site, Cd2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.19–2.36 Å. In the twelfth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.09–2.35 Å. In the thirteenth Cd2+ site, Cd2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.15–2.41 Å. In the fourteenth Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.20–2.84 Å. In the fifteenth Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Cd2+ site, Cd2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.39 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one BiO5 square pyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO4 tetrahedra, and an edgeedge with one CdO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with two BiO5 square pyramids, corners with two CdO5 trigonal bipyramids, and an edgeedge with one CdO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the third Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, a cornercorner with one CdO4 trigonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Bi–O bond distances ranging from 2.21–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one BiO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, and a cornercorner with one CdO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–62°. There are a spread of Bi–O bond distances ranging from 2.13–2.40 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CdO6 octahedra, a cornercorner with one CdO5 trigonal bipyramid, a cornercorner with one CdO4 trigonal pyramid, an edgeedge with one BiO6 pentagonal pyramid, an edgeedge with one CdO5 square pyramid, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO5 trigonal bipyramid, and a faceface with one BiO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 74°. There are a spread of Bi–O bond distances ranging from 2.17–2.56 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share a cornercorner with one BiO6 octahedra, a cornercorner with one BiO6 pentagonal pyramid, a cornercorner with one CdO5 square pyramid, a cornercorner with one CdO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one CdO5 trigonal bipyramid, an edgeedge with one CdO4 trigonal pyramid, and a faceface with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Bi–O bond distances ranging from 2.18–2.74 Å. In the seventh Bi3+ site, Bi3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.41 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 2.15–2.82 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with five OCd3Bi tetrahedra, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with two OCd3Bi tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the third O2- site, O2- is bonded to four Cd2+ atoms to form OCd4 tetrahedra that share corners with five OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, a cornercorner with one OCd3Bi trigonal pyramid, and edges with two OCd3Bi trigonal pyramids. In the fourth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with two OCd2Bi2 tetrahedra, corners with two OCd4Bi trigonal bipyramids, corners with three OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi trigonal pyramids that share corners with five OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, and an edgeedge with one OCd2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 trigonal pyramids that share corners with six OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd3Bi trigonal pyramids, and an edgeedge with one OCd4Bi trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Cd2+ and two Bi3+ atoms to form distorted OCd2Bi2 tetrahedra that share corners with three OCd2Bi2 tetrahedra, corners with three OCd2Bi2 trigonal pyramids, an edgeedge with one OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi tetrahedra that share corners with four OCd3Bi tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with three OCd3Bi trigonal pyramids, an edgeedge with one OCdBi3 tetrahedra, and an edgeedge with one OCd3Bi trigonal pyramid. In the twelfth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form distorted OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd2Bi2 trigonal pyramids, an edgeedge with one OCd4Bi trigonal bipyramid, and an edgeedge with one OCd3Bi trigonal pyramid. In the thirteenth O2- site, O2- is bonded to four Cd2+ and one Bi3+ atom to form OCd4Bi trigonal bipyramids that share corners with three OCd3Bi tetrahedra, corners with two OCd3Bi trigonal pyramids, an edgeedge with one OCd2Bi2 tetrahedra, edges with two OCd4Bi trigonal bipyramids, and an edgeedge with one OCd2Bi2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal pyramids that share corners with four OCd2Bi2 tetrahedra, a cornercorner with one OCd4Bi trigonal bipyramid, corners with two OCd2Bi2 trigonal pyramids, edges with two OCd3Bi tetrahedra, and an edgeedge with one OCd3Bi2 trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form OCd3Bi tetrahedra that share corners with three OCd3Bi tetrahedra, a cornercorner with one OCd3Bi2 trigonal bipyramid, and a cornercorner with one OCd2Bi2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Cd2+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to three Cd2+ and one Bi3+ atom to form distorted OCd3Bi trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Bi6O13 by Materials Project

Ca4Bi6O13 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.54 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.41–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.55 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO7 pentagonal bipyramids, a cornercorner with one BiO5 square pyramid, edges with two CaO7 pentagonal bipyramids, edges with two BiO5 square pyramids, and faces with two CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.55 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.05 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 2.13–2.85 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two CaO7 pentagonal bipyramids and edges with four CaO7 pentagonal bipyramids. 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 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.85 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 2.12–3.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. 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 in a 2-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share a cornercorner with one OCa4Bi trigonal bipyramid, corners with four OCa2Bi2 trigonal pyramids, and edges with two OCa4Bi trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Bi3+ atoms. 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 to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ca2+ and one Bi3+ atom to form distorted OCa4Bi trigonal bipyramids that share corners with two equivalent OCa2Bi2 trigonal pyramids, edges with two OCa4Bi trigonal bipyramids, and edges with four OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3BiO8 by Materials Project

Li2V3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.98–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Li–O bond distances ranging from 2.01–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–75°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–76°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–76°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–76°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. There are twelve inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.08 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.07 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. In the seventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the eighth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the ninth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the tenth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the eleventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the twelfth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.43 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.47 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.45 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share corners with three OLiV2Bi trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra and corners with four OLiV2Bi trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted OLiV2Bi trigonal pyramids that share corners with three OLiV2Bi trigonal pyramids and an edgeedge with one OLiV3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, two V+3.67+, and one Bi3+ atom to form distorted corner-sharing OLiV2Bi trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3BiO8 by Materials Project

Li2Cr3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–O bond distances ranging from 2.02–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Li–O bond distances ranging from 2.00–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. There are twelve inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.32 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.31 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Bi2P(CO4)4 by Materials Project

Na5Bi2P(CO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 85–87°. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.69 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–87°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.70 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the sixth 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 2.25–2.76 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 2.25–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Na–O bond distances ranging from 2.31–2.68 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the tenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.73 Å. In the thirteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. In the fifteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the eighteenth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.72 Å. In the twentieth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.65 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eleventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.45 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.38–2.40 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.44 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.40 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with four NaO6 octahedra. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one NaO6 octahedra. All P–O bond lengths are 1.57 Å. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the ninth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form edge-sharing ONa3P trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2C4SO16 by Materials Project

Na4C4Bi2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–83°. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with seven NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–83°. There are a spread of Na–O bond distances ranging from 2.36–2.63 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–84°. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–85°. There are a spread of Na–O bond distances ranging from 2.26–2.64 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–85°. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–81°. There are a spread of Na–O bond distances ranging from 2.31–2.66 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–84°. There are a spread of Na–O bond distances ranging from 2.28–2.66 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.44 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.46 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.34–2.42 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with three NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with five NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one C4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one C4+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one C4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one C4+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb3Se3S13 by Materials Project

Cu2Pb3Bi8Se3S13 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm 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 BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four S2- atoms to form PbSe2S4 octahedra that share corners with two BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with four BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Pb–Se bond lengths are 3.04 Å. There are a spread of Pb–S bond distances ranging from 2.95–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and six S2- atoms. Both Pb–Se bond lengths are 3.06 Å. There are a spread of Pb–S bond distances ranging from 2.85–3.64 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Bi–Se bond lengths are 2.84 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Bi–Se bond lengths are 2.85 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 8–56°. The Bi–Se bond length is 3.02 Å. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded to two Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are one shorter (2.90 Å) and one longer (3.03 Å) Bi–Se bond lengths. There are two shorter (2.72 Å) and two longer (3.04 Å) Bi–S bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSe2S4 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSeS5 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.59 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.57 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share corners with two equivalent SBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SBiPb4 square pyramid, edges with two equivalent SeBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SeBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with two equivalent SeBiPb4 square pyramids, corners with three SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with five SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SeBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eleventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the twelfth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the thirteenth S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 square pyramids that share corners with two equivalent SeBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SeBiPb4 square pyramid, edges with two equivalent SBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3BiO8 by Materials Project

Li2V3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. There are twelve inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.02 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the seventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the eighth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. In the ninth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. In the tenth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the eleventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the twelfth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.46 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are two shorter (2.31 Å) and four longer (2.33 Å) Bi–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Bi4O7 by Materials Project

Cs2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.59 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.67 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.65 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.60 Å. There are eight 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 2.12–3.00 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 2.13–2.95 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 2.13–2.93 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.76 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 2.13–3.05 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 2.12–2.97 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 2.13–2.89 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 2.13–2.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Cs1+ and four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Cs1+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Cs1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi4O7 by Materials Project

Rb2Bi4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.47 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.56 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.56 Å. There are eight 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 2.12–2.78 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 2.14–3.04 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 2.13–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.14–2.70 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 2.14–2.90 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 2.13–2.75 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 2.11–2.80 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 2.14–2.93 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Rb1+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Rb1+ and four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rb1+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb2S15 by Materials Project

Cu2Pb2Bi8S15 crystallizes in the orthorhombic Pnma 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 corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. There are two 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 2.98–3.55 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.19 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.44 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.71–3.08 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.46 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.71–3.01 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 2.63–3.47 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.38 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.00 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the thirteenth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the fourteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted edge-sharing SBi5 square pyramids. In the fifteenth S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4I2O5 by Materials Project

Bi4O5I2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.16 Å. There are one shorter (3.60 Å) and two longer (3.80 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and four I1- atoms. There are two shorter (2.14 Å) and one longer (2.15 Å) Bi–O bond lengths. There are a spread of Bi–I bond distances ranging from 3.62–3.94 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.72 Å. There are one shorter (3.27 Å) and one longer (3.84 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.70 Å. The Bi–I bond length is 3.46 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.21–2.77 Å. The Bi–I bond length is 3.48 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and three I1- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.68 Å. There are a spread of Bi–I bond distances ranging from 3.33–3.77 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.31 Å. There are a spread of Bi–I bond distances ranging from 3.57–3.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four I1- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.35 Å. There are a spread of Bi–I bond distances ranging from 3.60–3.72 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.64 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.91 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.90 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ and two equivalent I1- atoms. There are one shorter (3.63 Å) and one longer (3.86 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.89 Å) and one longer (3.90 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded to four Bi3+ and two I1- atoms to form a mixture of distorted corner, edge, and face-sharing OBi4I2 tetrahedra. There are one shorter (3.88 Å) and one longer (4.00 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.66 Å) and one longer (3.97 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ and two I1- atoms. There are one shorter (3.83 Å) and one longer (3.92 Å) O–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to seven Bi3+ and five I1- atoms. There are a spread of I–I bond distances ranging from 4.04–4.36 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Bi3+, six O2-, and five I1- atoms. Both I–I bond lengths are 4.40 Å. In the third I1- site, I1- is bonded in a 8-coordinate geometry to seven Bi3+, six O2-, and five I1- atoms. There are a spread of I–I bond distances ranging from 4.14–4.32 Å. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to three Bi3+, one O2-, and three equivalent I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrBi12(Mo2O17)2 by Materials Project

SrCrBi12(Mo2O17)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.09 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. There are six inequivalent Bi3+ sites. In the first 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 2.13–2.92 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 2.18–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–3.10 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 2.17–3.04 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 2.16–3.10 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 2.16–3.00 Å. There are eighteen 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 single-bond geometry to one Cr6+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Mo6+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrBi12Mo4PbO34 by Materials Project

Mo4CrPbBi12O34 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.81 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Cr–O bond length. Pb2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.04 Å. There are six 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 2.21–3.07 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 2.19–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.49 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 2.17–2.94 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 2.18–2.91 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 2.17–3.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Pb2+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Pb2+, and one Bi3+ atom. 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 four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Bi7Pb3(IO)10 by Materials Project

Rb3Pb3Bi7(OI)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to two O2- and five I1- atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.54–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.91 Å) and one longer (3.08 Å) Rb–O bond lengths. There are a spread of Rb–I bond distances ranging from 3.59–4.05 Å. In the third Rb1+ site, Rb1+ is bonded in a distorted single-bond geometry to one O2- and four I1- atoms. The Rb–O bond length is 2.74 Å. There are a spread of Rb–I bond distances ranging from 3.76–4.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a single-bond geometry to one O2- and two I1- atoms. The Pb–O bond length is 2.27 Å. There are one shorter (3.26 Å) and one longer (3.57 Å) Pb–I bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted single-bond geometry to one O2- and three I1- atoms. The Pb–O bond length is 2.19 Å. There are a spread of Pb–I bond distances ranging from 3.10–3.56 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three I1- atoms. There are one shorter (2.31 Å) and one longer (2.38 Å) Pb–O bond lengths. There are a spread of Pb–I bond distances ranging from 3.19–3.75 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are two shorter (2.17 Å) and one longer (2.19 Å) Bi–O bond lengths. There are one shorter (3.34 Å) and one longer (3.75 Å) Bi–I bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- and two I1- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. There are one shorter (3.34 Å) and one longer (3.39 Å) Bi–I bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. There are one shorter (3.35 Å) and one longer (3.66 Å) Bi–I bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 2-coordinate geometry to two O2- and two I1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Bi–O bond lengths. There are one shorter (3.05 Å) and one longer (3.52 Å) Bi–I bond lengths. In the fifth Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.06 Å) and one longer (2.13 Å) Bi–O bond lengths. The Bi–I bond length is 3.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted water-like geometry to two O2- and two I1- atoms. There are one shorter (2.07 Å) and one longer (2.12 Å) Bi–O bond lengths. There are one shorter (3.07 Å) and one longer (3.57 Å) Bi–I bond lengths. In the seventh Bi3+ site, Bi3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There are one shorter (2.07 Å) and one longer (2.15 Å) Bi–O bond lengths. The Bi–I bond length is 3.17 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.59 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ and one I1- atom. The O–I bond length is 3.36 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.23 Å. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, two Bi3+, and one I1- atom. The O–I bond length is 3.57 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Pb2+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one I1- atom. The O–I bond length is 1.95 Å. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one I1- atom. The O–I bond length is 3.87 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Pb2+ and two Bi3+ atoms. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Bi3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Bi3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Rb1+, one Pb2+, and two Bi3+ atoms. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to one Pb2+, four Bi3+, and two O2- atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Pb2+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+, one Bi3+, and one O2- atom. In the seventh I1- site, I1- is bonded in a 6-coordinate geometry to three Rb1+, one Pb2+, one Bi3+, and one O2- atom. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Rb1+ and two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a 1-coordinate geometry to one O2- atom. In the tenth I1- site, I1- is bonded in a 6-coordinate geometry to two Rb1+, two equivalent Pb2+, one Bi3+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7(O2F3)3 by Materials Project

Bi7(O2F3)3 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.51 Å. There are a spread of Bi–F bond distances ranging from 2.42–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.49 Å. There are a spread of Bi–F bond distances ranging from 2.42–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.40 Å. There are a spread of Bi–F bond distances ranging from 2.36–2.61 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.51 Å. There are a spread of Bi–F bond distances ranging from 2.32–2.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.34 Å) and one longer (2.48 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.31–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.48 Å. There are a spread of Bi–F bond distances ranging from 2.40–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. There are a spread of Bi–F bond distances ranging from 2.39–2.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one OBi4 tetrahedra, and edges with three equivalent FBi4 tetrahedra. In the 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 distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBi4 tetrahedra, an edgeedge with one FBi4 tetrahedra, and edges with three OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the ninth F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra, corners with two equivalent FBi4 tetrahedra, and edges with four OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.27–2.99 Å. The Bi–F bond length is 2.73 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.22–2.61 Å. The Bi–F bond length is 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.15 Å. The Bi–F bond length is 2.62 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 2.21–2.93 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.30 Å. The Bi–F bond length is 2.67 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.11–2.14 Å. The Bi–F bond length is 2.69 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.19–2.69 Å. The Bi–F bond length is 2.34 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.36 Å. There are one shorter (2.47 Å) and one longer (2.96 Å) Bi–F bond lengths. There are ten 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 to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in an L-shaped geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.

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