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Materials Data on Cd(Bi9O14)2 by Materials Project

CdCd(Bi9O14)4 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one cadmium molecule and one Cd(Bi9O14)4 framework. In the Cd(Bi9O14)4 framework, Cd2+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.75 Å) Cd–O bond lengths. There are thirty-six 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 2.20–2.89 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 2.17–2.71 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.89 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.73 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.03 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 2.22–2.85 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the twelfth 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 2.18–3.01 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.40 Å. In the fourteenth 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 2.16–2.48 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.83 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.69 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.92 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.40 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.71 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.51 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.50 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.34 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the twenty-seventh 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 2.18–2.58 Å. In the twenty-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 2.19–2.74 Å. In the twenty-ninth 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 2.14–2.67 Å. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.86 Å. In the thirty-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 2.17–2.96 Å. In the thirty-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 2.17–2.78 Å. In the thirty-third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.98 Å. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.91 Å. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.74 Å. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to five Bi3+ and two O2- atoms. There are one shorter (1.51 Å) and one longer (2.55 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three Bi3+ atoms to form distorted corner-sharing OCdBi3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the forty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fiftieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the fifty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifty-fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Bi3+ and one O2- atom. In the fifty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi25O39 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te by Materials Project

Sb2Te is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two antimony molecules and one Sb4Te3 sheet oriented in the (0, 0, 1) direction. In the Sb4Te3 sheet, there are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.57 Å. In the second Sb1+ site, Sb1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.20 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb1+ atoms to form a mixture of corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Sb1+ atoms to form a mixture of distorted corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTiSiO5 by Materials Project

CaTiSiO5 is Antimony trioxide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.11 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ti4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Si4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Te4O11 by Materials Project

Mg3Te4O11 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.48 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.47 Å. There are eight inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.77 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.81 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.83 Å. In the fourth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.76 Å. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.76 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.19 Å. In the eighth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.75 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Te4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbS by Materials Project

LiSbS crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two antimony;sulfanide molecules and two lithium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12PbO19 by Materials Project

Bi12PbO19 is Antimony trioxide-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.26 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to one Pb2+ and three Bi3+ atoms to form corner-sharing OBi3Pb tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5O7F by Materials Project

Sb5O7F is Antimony trioxide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Sb5O7F sheets oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.54 Å. The Sb–F bond length is 2.66 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.10 Å. The Sb–F bond length is 2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi25BO39 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi25O38 by Materials Project

Bi25O38 is Antimony trioxide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-five inequivalent Bi+3.04+ sites. In the first Bi+3.04+ site, Bi+3.04+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.36 Å. In the second Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.51 Å. In the third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the fourth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the fifth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.47 Å. In the sixth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.54 Å. In the seventh Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.84 Å. In the eighth Bi+3.04+ site, Bi+3.04+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the ninth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. In the tenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.79 Å. In the eleventh Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.58 Å. In the twelfth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the thirteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fourteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.14–2.68 Å. In the fifteenth Bi+3.04+ site, Bi+3.04+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) Bi–O bond lengths. In the sixteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the seventeenth Bi+3.04+ site, Bi+3.04+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.46 Å. In the eighteenth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.42 Å. In the nineteenth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.67 Å. In the twentieth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.74 Å. In the twenty-first Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.71 Å. In the twenty-second Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.75 Å. In the twenty-third Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with seven BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.77 Å. In the twenty-fourth Bi+3.04+ site, Bi+3.04+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.40 Å. In the twenty-fifth Bi+3.04+ site, Bi+3.04+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.04+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-third O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Bi+3.04+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.04+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.04+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.04+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.04+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.04+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbN3(O3F)3 by Materials Project

(NO3)3SbF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four antimony trifluoride molecules and twelve nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Co3SbO8 by Materials Project

(LiCoO2)3SbO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one antimony;dihydrate molecule and three LiCoO2 ribbons oriented in the (0, 1, 1) direction. In each LiCoO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.59 Å. Co+2.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.46 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Co+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaBi25O39 by Materials Project

Bi25GaO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BiO5 square pyramids. There is two shorter (1.89 Å) and two longer (1.90 Å) Ga–O bond length. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.75 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.69 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the sixth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.68 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.65 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.62 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.61 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.10–2.61 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.68 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.38 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.73 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.61 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.58 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two BiO5 square pyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.59 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Ga3+ and three Bi3+ atoms to form distorted corner-sharing OGaBi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two antimony;dihydrate molecules. Sb is bonded in a linear geometry to two equivalent O atoms. Both Sb–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSb2O5 by Materials Project

ZnSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.35 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.88–1.94 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share corners with three SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.88–2.07 Å. In the second Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 trigonal bipyramids and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 1.92–2.51 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.91–2.44 Å. In the fourth Sb4+ site, Sb4+ is bonded to five O2- atoms to form distorted corner-sharing SbO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.89–2.20 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sb4+ atoms to form distorted corner-sharing OZn2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb2O5 by Materials Project

MgSb2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one MgSb2O5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.72 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.61 Å. There are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.40 Å. In the third Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.30 Å. In the fourth Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.87–2.31 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Sb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnBi2O5 by Materials Project

ZnBi2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.20 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.66 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.03–2.17 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Bi4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSn2O5 by Materials Project

ZnSn2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.49 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.20 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.96–2.22 Å. In the third Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.94–2.20 Å. In the fourth Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗