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DOE OSTI2020

Materials Data on Mn2Bi3O7 by Materials Project

Mn2Bi3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mn+2.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Mn–O bond distances ranging from 2.02–2.35 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (2.25 Å) and one longer (2.27 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn+2.50+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Mn+2.50+ and three equivalent Bi3+ atoms to form distorted corner-sharing OMnBi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mn+2.50+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn+2.50+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuTiNbBi2O9 by Materials Project

EuTiNbBi2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.62 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–35°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.07 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe4Bi2O11 by Materials Project

Bi2Ba2Fe4O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent FeO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.82–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.63 Å) and four longer (2.92 Å) Ba–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with four equivalent FeO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.00 Å) and four longer (2.01 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.88 Å) and four longer (2.04 Å) Fe–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.85 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.85 Å) Bi–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Fe3+ atoms to form distorted OBa2Fe2 trigonal pyramids that share corners with six equivalent OBa4Fe2 octahedra, corners with four equivalent OBa2Fe2 trigonal pyramids, an edgeedge with one OBa4Fe2 octahedra, and edges with four equivalent OBa2Fe2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–62°. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Fe3+ atoms to form distorted OBa4Fe2 octahedra that share corners with six OBa4Fe2 octahedra, corners with six equivalent OBa2Fe2 trigonal pyramids, edges with two equivalent OBa4Fe2 octahedra, an edgeedge with one OBa2Fe2 trigonal pyramid, and faces with six OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Fe3+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi4S7 by Materials Project

FeBi4S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent BiS6 octahedra and edges with two equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.27 Å) and four longer (2.47 Å) Fe–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one FeS6 octahedra, corners with two equivalent BiS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Bi–S bond distances ranging from 2.75–2.96 Å. In the second 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 2.67–3.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Fe2+ and three Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Sb2(TeSe)3 by Materials Project

Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Bi2Te3Se by Materials Project

Tl2Bi2Te3Se crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to four Te2- and two equivalent Se2- atoms to form TlTe4Se2 octahedra that share corners with two equivalent BiTe4Se2 octahedra, corners with four equivalent TlTe4Se2 octahedra, edges with four equivalent TlTe5Se octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Tl–Te bond distances ranging from 3.02–3.39 Å. There are one shorter (3.04 Å) and one longer (3.43 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded to five Te2- and one Se2- atom to form TlTe5Se octahedra that share corners with two equivalent BiTe5Se octahedra, corners with four equivalent TlTe5Se octahedra, edges with four equivalent TlTe4Se2 octahedra, and edges with eight BiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Tl–Te bond distances ranging from 2.99–3.50 Å. The Tl–Se bond length is 3.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent Se2- atoms to form distorted BiTe4Se2 octahedra that share corners with two equivalent TlTe4Se2 octahedra, corners with four equivalent BiTe4Se2 octahedra, edges with four equivalent BiTe5Se octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Bi–Te bond distances ranging from 3.01–3.47 Å. There are one shorter (3.05 Å) and one longer (3.34 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Te2- and one Se2- atom to form BiTe5Se octahedra that share corners with two equivalent TlTe5Se octahedra, corners with four equivalent BiTe5Se octahedra, edges with four equivalent BiTe4Se2 octahedra, and edges with eight TlTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Bi–Te bond distances ranging from 2.96–3.53 Å. The Bi–Se bond length is 3.67 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded to three Tl1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing TeTl3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. Se2- is bonded in a 6-coordinate geometry to three Tl1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7BiO12 by Materials Project

BiMn7O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. All Mn–O bond lengths are 1.96 Å. In the third Mn3+ site, Mn3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. Bi3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–3.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to three Mn3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn3+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn3+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiP4NO12 by Materials Project

N2(Bi(PO3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Bi(PO3)4 framework. In the Bi(PO3)4 framework, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4BiNO14 by Materials Project

(Cr4BiO14)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules and one Cr4BiO14 sheet oriented in the (0, 0, 1) direction. In the Cr4BiO14 sheet, there are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.77 Å. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the third Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the fourth Cr5+ site, Cr5+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.56 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr5+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTiNbBi2O9 by Materials Project

SmTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.56 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Ti–O bond distances ranging from 1.80–2.25 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. There are two 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 2.23–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaInBi2O7 by Materials Project

Bi2InTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ta–O bond length. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.18 Å) and four longer (2.23 Å) In–O bond lengths. There are two 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 2.29–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi4 tetrahedra and an edgeedge with one OIn2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OIn2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one In3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCo(BiO3)2 by Materials Project

FeCo(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (2.04 Å) Fe–O bond length. Co3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.76 Å) and four longer (2.03 Å) Co–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.84 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.85 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co3+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Co3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Nb2Bi3BrO11 by Materials Project

Bi3Sr2Nb2O11Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (3.18 Å) Sr–O bond lengths. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent NbO6 octahedra and faces with four equivalent BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.81–2.24 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.81 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.26 Å. All Bi–Br bond lengths are 3.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Bi3+ atoms. Br1- is bonded in a body-centered cubic geometry to eight equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Bi2SeS3 by Materials Project

Ag2Bi2SeS3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to one Se2- and five S2- atoms to form AgSeS5 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with four equivalent AgSeS5 octahedra, edges with four equivalent AgSe2S4 octahedra, and edges with eight BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Ag–Se bond length is 2.92 Å. There are a spread of Ag–S bond distances ranging from 2.82–2.89 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent Se2- and four S2- atoms to form AgSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with four equivalent AgSe2S4 octahedra, edges with four equivalent AgSeS5 octahedra, and edges with eight BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Ag–Se bond lengths are 2.82 Å. There are two shorter (2.89 Å) and two longer (2.95 Å) Ag–S bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with two equivalent AgSeS5 octahedra, corners with four equivalent BiSeS5 octahedra, edges with four equivalent BiSe2S4 octahedra, and edges with eight AgSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Bi–Se bond length is 2.98 Å. There are a spread of Bi–S bond distances ranging from 2.79–2.89 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 AgSe2S4 octahedra, corners with four equivalent BiSe2S4 octahedra, edges with four equivalent BiSeS5 octahedra, and edges with eight AgSeS5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Bi–Se bond lengths are 2.89 Å. There are a spread of Bi–S bond distances ranging from 2.82–2.85 Å. Se2- is bonded to three Ag1+ and three Bi3+ atoms to form SeAg3Bi3 octahedra that share corners with two equivalent SAg3Bi3 octahedra, corners with four equivalent SeAg3Bi3 octahedra, and edges with twelve SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with six SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with two equivalent SeAg3Bi3 octahedra, corners with four equivalent SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to three Ag1+ and three Bi3+ atoms to form SAg3Bi3 octahedra that share corners with six SAg3Bi3 octahedra, edges with four equivalent SeAg3Bi3 octahedra, and edges with eight SAg3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaGaBi2O7 by Materials Project

Bi2GaTaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ta–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.63 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+, one Ga3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(BiS2)2 by Materials Project

Eu(BiS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.54 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, and edges with two equivalent BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.67–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with four equivalent BiS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 6–49°. There are a spread of Bi–S bond distances ranging from 2.82–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four Bi3+ atoms to form distorted SEu2Bi4 octahedra that share corners with four equivalent SEu2Bi3 square pyramids, corners with three equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi4 octahedra, edges with three equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi3 square pyramid. In the second S2- site, S2- is bonded to two equivalent Eu2+ and three Bi3+ atoms to form distorted SEu2Bi3 trigonal bipyramids that share corners with three equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 square pyramids, edges with three equivalent SEu2Bi4 octahedra, edges with two equivalent SEu2Bi3 square pyramids, and edges with two equivalent SEu2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–27°. In the third S2- site, S2- is bonded to two equivalent Eu2+ and three equivalent Bi3+ atoms to form distorted SEu2Bi3 square pyramids that share corners with four equivalent SEu2Bi4 octahedra, corners with six equivalent SEu2Bi3 trigonal bipyramids, edges with four equivalent SEu2Bi3 square pyramids, edges with two equivalent SEu2Bi3 trigonal bipyramids, and a faceface with one SEu2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(BiS2)2 by Materials Project

Yb(BiS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four equivalent BiS6 octahedra, corners with four equivalent BiS7 pentagonal bipyramids, edges with three equivalent BiS6 octahedra, edges with three equivalent BiS7 pentagonal bipyramids, a faceface with one BiS7 pentagonal bipyramid, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–71°. There are a spread of Yb–S bond distances ranging from 2.90–3.03 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three equivalent BiS7 pentagonal bipyramids, corners with four equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS6 octahedra, edges with two equivalent BiS7 pentagonal bipyramids, and edges with three equivalent YbS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.68–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to seven S2- atoms to form distorted BiS7 pentagonal bipyramids that share corners with three equivalent BiS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with three equivalent YbS7 pentagonal bipyramids, edges with four equivalent BiS7 pentagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Bi–S bond distances ranging from 2.81–3.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Yb2+ and four Bi3+ atoms to form distorted SYb2Bi4 octahedra that share corners with four equivalent SYb2Bi3 square pyramids, corners with three equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi4 octahedra, edges with three equivalent SYbBi3 trigonal pyramids, and a faceface with one SYb2Bi3 square pyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb2+ and three equivalent Bi3+ atoms to form distorted SYb2Bi3 square pyramids that share corners with four equivalent SYb2Bi4 octahedra, corners with five equivalent SYbBi3 trigonal pyramids, edges with four equivalent SYb2Bi3 square pyramids, and a faceface with one SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. In the fourth S2- site, S2- is bonded to one Yb2+ and three Bi3+ atoms to form distorted SYbBi3 trigonal pyramids that share corners with three equivalent SYb2Bi4 octahedra, corners with five equivalent SYb2Bi3 square pyramids, corners with two equivalent SYbBi3 trigonal pyramids, and edges with three equivalent SYb2Bi4 octahedra. The corner-sharing octahedra tilt angles range from 5–36°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaBiB2O7 by Materials Project

CaGaB2BiO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four BO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent GaO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.68 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Ga3+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗