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DOE OSTI2020

Materials Data on K4Ba2SnBi4 by Materials Project

K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Mo3 by Materials Project

Mo3Bi8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mo3Bi8 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.93–3.03 Å. In the second Mo site, Mo is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.86–3.01 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.87–3.46 Å. There are eight inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and one Bi atom. The Bi–Bi bond length is 3.40 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the fifth Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.33 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi7RhBr8 by Materials Project

RhBi7Br8 is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four RhBi7Br8 clusters. Rh is bonded in a pentagonal bipyramidal geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.73–2.76 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Bi–Br bond lengths. In the second Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.87–3.11 Å. In the third Bi site, Bi is bonded to one Rh and four Br atoms to form corner-sharing BiRhBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.88–3.10 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.79 Å. In the fifth Bi site, Bi is bonded in a distorted water-like geometry to one Rh and one Br atom. The Bi–Br bond length is 2.80 Å. In the sixth Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.85 Å) and one longer (3.15 Å) Bi–Br bond lengths. In the seventh Bi site, Bi is bonded in a distorted T-shaped geometry to one Rh and two Br atoms. There are one shorter (2.91 Å) and one longer (3.02 Å) Bi–Br bond lengths. There are eight inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdBi2 by Materials Project

BaCdBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 12-coordinate geometry to eight Bi atoms. There are four shorter (3.64 Å) and four longer (3.71 Å) Ba–Bi bond lengths. Cd is bonded to four Bi atoms to form a mixture of distorted corner and edge-sharing CdBi4 tetrahedra. All Cd–Bi bond lengths are 3.08 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. In the fifth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Ba and four equivalent Bi atoms. In the seventh Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Cd atoms. All Bi–Cd bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3V4(Bi10O21)2 by Materials Project

Na3V4(Bi10O21)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.86 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.69 Å) Na–O bond lengths. There are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.74 Å) and one longer (1.76 Å) V–O bond length. In the second V+4.75+ site, V+4.75+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one NaO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. There are six inequivalent Bi+3.10+ sites. In the first Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Bi–O bond distances ranging from 2.12–2.66 Å. In the second Bi+3.10+ site, Bi+3.10+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.13–2.39 Å. In the third Bi+3.10+ site, Bi+3.10+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the fourth Bi+3.10+ site, Bi+3.10+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.82 Å. In the fifth Bi+3.10+ site, Bi+3.10+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 pentagonal pyramid, corners with three VO4 tetrahedra, a cornercorner with one BiO4 trigonal pyramid, and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.76 Å. In the sixth Bi+3.10+ site, Bi+3.10+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.10+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.10+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two Bi+3.10+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two Bi+3.10+ atoms to form distorted ONa2Bi2 tetrahedra that share corners with four ONa2Bi2 tetrahedra, a cornercorner with one ONaBi3 trigonal pyramid, an edgeedge with one ONa2Bi2 tetrahedra, and an edgeedge with one ONaBi3 trigonal pyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.10+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Bi+3.10+ atoms. In the eleventh O2- site, O2- is bonded to one Na1+ and three Bi+3.10+ atoms to form distorted ONaBi3 trigonal pyramids that share corners with two ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, and edges with two ONa2Bi2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.10+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.10+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Na1+ and two Bi+3.10+ atoms to form ONa2Bi2 tetrahedra that share corners with four equivalent ONa2Bi2 tetrahedra, corners with two equivalent ONaBi3 trigonal pyramids, an edgeedge with one ONa2Bi2 tetrahedra, and edges with two equivalent ONaBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PSe3)3 by Materials Project

Bi2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+1.50+ sites. In the first Bi+1.50+ site, Bi+1.50+ is bonded to seven Se2- atoms to form distorted edge-sharing BiSe7 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.94–3.32 Å. In the second Bi+1.50+ site, Bi+1.50+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.42 Å. In the third Bi+1.50+ site, Bi+1.50+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.37 Å. In the fourth Bi+1.50+ site, Bi+1.50+ is bonded to six Se2- atoms to form distorted edge-sharing BiSe6 pentagonal pyramids. There are a spread of Bi–Se bond distances ranging from 2.92–3.20 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.22 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.26 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.25 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.22 Å) and one longer (2.25 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.26 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one Bi+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to two Bi+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Bi+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Bi+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Bi+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(InBi3)2 by Materials Project

Sr5In2Bi6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded to six Bi atoms to form a mixture of edge and corner-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are two shorter (3.40 Å) and four longer (3.41 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.46–3.49 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to two equivalent In and seven Bi atoms. There are one shorter (3.79 Å) and one longer (3.80 Å) Sr–In bond lengths. There are a spread of Sr–Bi bond distances ranging from 3.48–3.70 Å. In the fifth Sr site, Sr is bonded to six Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi6 octahedra. The corner-sharing octahedra tilt angles range from 25–52°. There are a spread of Sr–Bi bond distances ranging from 3.45–3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Sr and four Bi atoms. There are three shorter (3.00 Å) and one longer (3.13 Å) In–Bi bond lengths. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. The Bi–Bi bond length is 3.12 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Sr and two equivalent In atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Sr, one In, and one Bi atom. In the fifth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids. In the sixth Bi site, Bi is bonded to six Sr and one In atom to form a mixture of distorted edge, corner, and face-sharing BiSr6In pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho9Er3(MnBi2)2 by Materials Project

Er3Ho9(MnBi2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Er–Mn bond length is 3.23 Å. All Er–Bi bond lengths are 3.32 Å. There are nine inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four equivalent Bi atoms. The Ho–Mn bond length is 3.23 Å. All Ho–Bi bond lengths are 3.32 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to one Mn and four Bi atoms. The Ho–Mn bond length is 3.24 Å. All Ho–Bi bond lengths are 3.32 Å. In the fourth Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Mn and two Bi atoms. Both Ho–Mn bond lengths are 2.88 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Ho–Bi bond lengths. In the fifth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the sixth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the seventh Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the eighth Ho site, Ho is bonded to two equivalent Mn and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. In the ninth Ho site, Ho is bonded to two equivalent Mn and two Bi atoms to form a mixture of distorted edge and corner-sharing HoMn2Bi2 tetrahedra. Both Ho–Mn bond lengths are 2.88 Å. Both Ho–Bi bond lengths are 3.24 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to two Er and seven Ho atoms. In the second Mn site, Mn is bonded in a 9-coordinate geometry to one Er and eight Ho atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to four Er and five Ho atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to two equivalent Er and seven Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Bi4O17 by Materials Project

Ba8Bi4O17 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.95 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with two BiO6 octahedra and corners with four equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ba–O bond distances ranging from 2.55–2.64 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.45 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Ba–O bond distances ranging from 2.47–2.68 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. There are four inequivalent Bi+4.50+ sites. In the first Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and a cornercorner with one BaO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, and corners with four equivalent BaO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–O bond distances ranging from 2.08–2.29 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–O bond distances ranging from 2.09–2.13 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with five BiO6 octahedra and a cornercorner with one BiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Bi–O bond distances ranging from 2.11–2.72 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Bi+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Bi+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Bi+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Ba2+ and two Bi+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Bi+4.50+ atom. In the fifteenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form a mixture of distorted edge and corner-sharing OBa3Bi tetrahedra. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the seventeenth O2- site, O2- is bonded to three Ba2+ and one Bi+4.50+ atom to form distorted edge-sharing OBa3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Bi5O13 by Materials Project

K9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one KO5 square pyramid, a cornercorner with one BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with five KO6 octahedra, edges with two equivalent KO5 square pyramids, edges with two equivalent BiO4 tetrahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are a spread of K–O bond distances ranging from 2.72–3.02 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share corners with two KO6 octahedra, a cornercorner with one BiO4 tetrahedra, corners with two equivalent KO5 trigonal bipyramids, and edges with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of K–O bond distances ranging from 2.63–3.01 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one KO6 octahedra, corners with two equivalent KO5 square pyramids, a cornercorner with one BiO4 tetrahedra, corners with three equivalent KO5 trigonal bipyramids, and edges with four KO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of K–O bond distances ranging from 2.68–2.93 Å. In the fourth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 square pyramid, and edges with three KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. In the fifth K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, corners with three equivalent KO5 square pyramids, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with two KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of K–O bond distances ranging from 2.68–2.85 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.13 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three KO5 trigonal bipyramids, edges with two equivalent KO6 octahedra, and an edgeedge with one KO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.60–2.99 Å. In the eighth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with three KO6 octahedra, corners with two equivalent BiO4 tetrahedra, a cornercorner with one KO5 trigonal bipyramid, edges with three equivalent KO6 octahedra, an edgeedge with one KO5 square pyramid, an edgeedge with one BiO4 tetrahedra, and edges with two equivalent KO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.05 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.43 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with three KO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four KO5 trigonal bipyramids, and edges with three KO6 octahedra. The corner-sharing octahedra tilt angles range from 11–75°. There are two shorter (2.04 Å) and two longer (2.05 Å) Bi–O bond lengths. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.69 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.91 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.07–2.40 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, corners with two OK4Bi trigonal bipyramids, edges with four OK5Bi octahedra, and edges with two equivalent OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–13°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded to four K1+ and two Bi+3.40+ atoms to form distorted OK4Bi2 octahedra that share corners with four OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, edges with two equivalent OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and edges with three OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–12°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Bi+3.40+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two K1+ and three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to four K1+ and one Bi+3.40+ atom to form distorted OK4Bi trigonal bipyramids that share a cornercorner with one OK5Bi octahedra, a cornercorner with one OK3Bi2 trigonal bipyramid, and edges with five OK5Bi octahedra. The corner-sharing octahedral tilt angles are 82°. In the ninth O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra and an edgeedge with one OK4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–27°. In the tenth O2- site, O2- is bonded to three K1+ and two Bi+3.40+ atoms to form distorted OK3Bi2 square pyramids that share corners with two equivalent OK3Bi2 square pyramids, corners with two equivalent OK3Bi2 trigonal bipyramids, edges with three OK5Bi octahedra, and an edgeedge with one OK3Bi2 trigonal bipyramid. In the eleventh O2- site, O2- is bonded to five K1+ and one Bi+3.40+ atom to form distorted OK5Bi octahedra that share corners with four OK5Bi octahedra, edges with two equivalent OK3Bi2 square pyramids, and edges with two OK4Bi trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–27°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Bi+3.40+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and two equivalent Bi+3.40+ atoms to form distorted OK3Bi2 trigonal bipyramids that share corners with two OK5Bi octahedra, corners with two equivalent OK3Bi2 square pyramids, a cornercorner with one OK4Bi trigonal bipyramid, edges with three OK5Bi octahedra, an edgeedge with one OK3Bi2 square pyramid, and an edgeedge with one OK3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–80°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Se7 by Materials Project

Bi4Se3(BiSe)4 is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Se3 sheets oriented in the (0, 0, 1) direction and four BiSe sheets oriented in the (0, 0, 1) direction. In each Bi4Se3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.91 Å) and three longer (3.12 Å) Bi–Se bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.92 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.64 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.61 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In each BiSe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 3.60 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.13 Å) Bi–Se bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.92 Å) and three longer (3.09 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Bi+1.75+ atoms to form edge-sharing SeBi6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Bi5O13 by Materials Project

Li9Bi5O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent BiO4 tetrahedra, and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO5 square pyramids, corners with two equivalent BiO4 tetrahedra, corners with three LiO4 tetrahedra, and a cornercorner with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.47 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one BiO4 tetrahedra, corners with two equivalent LiO4 tetrahedra, a cornercorner with one BiO5 trigonal bipyramid, a cornercorner with one BiO4 trigonal pyramid, an edgeedge with one BiO5 square pyramid, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.12 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one BiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.15–2.44 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form distorted BiO4 tetrahedra that share a cornercorner with one BiO5 square pyramid, corners with five LiO4 tetrahedra, and a cornercorner with one BiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.05–2.33 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share a cornercorner with one BiO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.22 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one BiO4 trigonal pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.33 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.38 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Bi+3.40+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Bi+3.40+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Bi+3.40+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Bi+3.40+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Bi+3.40+ atoms to form distorted corner-sharing OLi2Bi2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi+3.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Bi4 by Materials Project

K5Bi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.83–3.88 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of K–Bi bond distances ranging from 3.80–3.93 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.75–3.88 Å. In the fourth K site, K is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of K–Bi bond distances ranging from 3.77–3.87 Å. In the fifth K site, K is bonded in a distorted square co-planar geometry to four Bi atoms. There are two shorter (3.61 Å) and two longer (3.64 Å) K–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight K and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms. The Bi–Bi bond length is 3.04 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven K and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnBi2 by Materials Project

BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to four Mn and eight Bi atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent BaMn4Bi8 cuboctahedra, corners with eight MnBa4Bi4 tetrahedra, edges with four equivalent BaMn4Bi8 cuboctahedra, edges with four MnBa4Bi4 tetrahedra, and faces with five equivalent BaMn4Bi8 cuboctahedra. All Ba–Mn bond lengths are 3.91 Å. There are four shorter (3.69 Å) and four longer (3.70 Å) Ba–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to four Ba and four Bi atoms to form MnBa4Bi4 tetrahedra that share corners with eight BaMn4Bi8 cuboctahedra, edges with four BaMn4Bi8 cuboctahedra, edges with four equivalent MnBa4Bi4 tetrahedra, and faces with four equivalent MnBa4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.85 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.37 Å. In the sixth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Te7 by Materials Project

Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Bi4 by Materials Project

Bi4Rb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.92–4.02 Å. In the second Rb site, Rb is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.91–4.01 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.96–4.02 Å. In the fourth Rb site, Rb is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.90–4.12 Å. In the fifth Rb site, Rb is bonded in a distorted square co-planar geometry to four Bi atoms. There are two shorter (3.81 Å) and two longer (3.84 Å) Rb–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to eight Rb and one Bi atom. The Bi–Bi bond length is 3.01 Å. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Rb and one Bi atom. The Bi–Bi bond length is 3.02 Å. In the third Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two Bi atoms. The Bi–Bi bond length is 3.07 Å. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to seven Rb and two Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi28Mo2O47 by Materials Project

Mo2Bi28O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo5+ site, Mo5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–1.90 Å. There are twenty-eight 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 2.14–3.00 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 2.11–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.91 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 2.16–2.80 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.96 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.71 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 2.13–2.70 Å. In the ninth 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 2.12–2.63 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.84 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 2.15–2.95 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.79 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.84 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 2.13–2.73 Å. In the fifteenth 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 2.29–2.83 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.86 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 2.14–2.77 Å. In the eighteenth 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 2.14–3.02 Å. In the nineteenth 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 2.14–2.99 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.15–2.90 Å. In the twenty-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 2.27–2.84 Å. In the twenty-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 2.28–2.85 Å. In the twenty-third Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Bi–O bond distances ranging from 2.17–2.85 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.82 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.89 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 2.16–2.75 Å. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–3.12 Å. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.87 Å. There are forty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four 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 4-coordinate geometry to four Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. 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 to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 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 in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and four Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. 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 4-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo5+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and one Bi3+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo5+ and two Bi3+ atoms. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo5+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaFe5Bi4O15 by Materials Project

BaFe5Bi4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.65 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.55 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom.

36 MATERIALS SCIENCE↗