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DOE OSTI2020

Materials Data on Bi16Pt11I6 by Materials Project

Pt11Bi16I6 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted octahedral geometry to four equivalent Pt2- and six Bi+1.75+ atoms. All Pt–Pt bond lengths are 3.22 Å. There are a spread of Pt–Bi bond distances ranging from 2.73–2.97 Å. In the second Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are two shorter (2.87 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.84–3.05 Å. In the third Pt2- site, Pt2- is bonded in a 10-coordinate geometry to three Pt2- and seven Bi+1.75+ atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–Bi bond distances ranging from 2.86–3.10 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to four Pt2- and six Bi+1.75+ atoms. There are one shorter (2.78 Å) and one longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Bi bond distances ranging from 2.83–3.06 Å. There are six inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a square pyramidal geometry to one Pt2- and four equivalent I1- atoms. All Bi–I bond lengths are 3.15 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a distorted hexagonal planar geometry to four equivalent Pt2- and two equivalent I1- atoms. Both Bi–I bond lengths are 3.50 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.65 Å) and one longer (3.77 Å) Bi–I bond lengths. In the fifth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to four Pt2- and three I1- atoms. There are one shorter (3.66 Å) and two longer (3.80 Å) Bi–I bond lengths. In the sixth Bi+1.75+ site, Bi+1.75+ is bonded in a 7-coordinate geometry to five Pt2- and two equivalent I1- atoms. There are one shorter (3.70 Å) and one longer (3.73 Å) Bi–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Bi+1.75+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to seven Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se4Cl7 by Materials Project

Bi2Se4Cl7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.55–3.39 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.39 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.30 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.57–3.13 Å. There are eight inequivalent Se sites. In the first Se site, Se is bonded in a 2-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.59 Å) and one longer (3.65 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. There are one shorter (2.35 Å) and one longer (2.36 Å) Se–Se bond lengths. The Se–Cl bond length is 3.57 Å. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to two Se and two Cl1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (3.13 Å) and one longer (3.32 Å) Se–Cl bond lengths. In the fourth Se site, Se is bonded in a distorted water-like geometry to two Se atoms. The Se–Se bond length is 2.36 Å. In the fifth Se site, Se is bonded in a 3-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (3.54 Å) and one longer (3.66 Å) Se–Cl bond lengths. In the sixth Se site, Se is bonded in a 4-coordinate geometry to two Se and two Cl1- atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Se–Se bond lengths. There are one shorter (3.22 Å) and one longer (3.51 Å) Se–Cl bond lengths. In the seventh Se site, Se is bonded in a distorted L-shaped geometry to two Se atoms. In the eighth Se site, Se is bonded in a distorted T-shaped geometry to two Se and one Cl1- atom. The Se–Cl bond length is 3.45 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ and one Se atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Bi+3.50+ and one Se atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+3.50+ and one Se atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Bi+3.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one Se atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+3.50+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+3.50+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+3.50+ and two Se atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi+3.50+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(MnBi2)3 by Materials Project

Sm2(MnBi2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.28–3.67 Å. In the second Sm site, Sm is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sm–Bi bond distances ranging from 3.30–3.59 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to four Mn and five Bi atoms. There are two shorter (2.77 Å) and two longer (2.83 Å) Mn–Mn bond lengths. There are a spread of Mn–Bi bond distances ranging from 2.79–3.11 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to three Mn and four Bi atoms. The Mn–Mn bond length is 2.77 Å. There are a spread of Mn–Bi bond distances ranging from 2.81–2.89 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to three Mn and six Bi atoms. There are a spread of Mn–Bi bond distances ranging from 2.97–3.14 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three equivalent Sm and four Mn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Sm and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.42 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Sm and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to three Sm, three Mn, and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Sm and one Mn atom. In the sixth Bi site, Bi is bonded in a 7-coordinate geometry to four Sm and three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the fifth Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the sixth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both Bi–Cl bond lengths are 3.43 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and one Bi+1.20+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O3F7 by Materials Project

Bi4O3F7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are one shorter (2.28 Å) and two longer (2.46 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.38–2.73 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.43–2.46 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.24–2.59 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a distorted body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.27 Å) and two longer (2.44 Å) Bi–O bond lengths. There are two shorter (2.36 Å) and two longer (2.53 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi+3.25+ atoms to form distorted FBi4 tetrahedra that share corners with two equivalent OBi4 tetrahedra and corners with two equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.25+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Bi+3.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Bi+3.25+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Bi+3.25+ 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 monoclinic Cm space group. The structure is three-dimensional. there are five 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 2.68–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.27 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.70 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with four BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Ba–O bond distances ranging from 2.47–2.69 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 BiO6 octahedra and corners with two equivalent BiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. In the second Bi+4.50+ site, Bi+4.50+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of Bi–O bond distances ranging from 2.08–2.18 Å. In the third Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Bi–O bond distances ranging from 2.12–2.19 Å. In the fourth Bi+4.50+ site, Bi+4.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BaO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Bi–O bond distances ranging from 2.05–2.28 Å. There are fourteen 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 two equivalent Ba2+ and two Bi+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-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 two equivalent Ba2+ and two Bi+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Bi+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Bi+4.50+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Bi+4.50+ atom. In the tenth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Ba2+ and one Bi+4.50+ atom. In the twelfth O2- site, O2- is bonded to five Ba2+ and one Bi+4.50+ atom to form distorted face-sharing OBa5Bi octahedra. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to three Ba2+ and one Bi+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to five Ba2+ and one Bi+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Bi11 by Materials Project

Sr4Bi11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–3.80 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.46–3.87 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.53 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.48 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Sr and one Bi atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to two Sr and two Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and one Bi atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four Sr and two equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se5Cl7 by Materials Project

Bi2Cl7(Se)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of forty selenium molecules and two Bi2Cl7 sheets oriented in the (0, 0, 1) direction. In each Bi2Cl7 sheet, there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.32 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.20 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.13 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.40 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Mo by Materials Project

MoBi3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one MoBi3 sheet oriented in the (1, 0, 0) direction. there are two 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 2.83–3.00 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to ten Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.84–3.45 Å. There are six 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 3.38 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 9-coordinate geometry to four Mo and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.28 Å. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo and five Bi atoms. Both Bi–Bi bond lengths are 3.32 Å. In the sixth 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 Li15Bi4(PdO10)2 by Materials Project

Li15Bi4(PdO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.73 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two BiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.99–2.42 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.04–2.64 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with two BiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.13–2.44 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.00–2.47 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with four LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with three BiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and edges with two LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.04–2.70 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, edges with five LiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with three LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, edges with two BiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the thirteenth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO6 octahedra, corners with two BiO6 octahedra, corners with four LiO5 trigonal bipyramids, edges with two BiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three BiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.05–2.59 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.68 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.96–2.06 Å. In the second Pd4+ site, Pd4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pd–O bond distances ranging from 1.96–2.07 Å. There are four inequivalent Bi+4.25+ sites. In the first Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. In the second Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with six LiO6 octahedra, and edges with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Bi–O bond distances ranging from 2.06–2.24 Å. In the third Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with six LiO6 octahedra, and edges with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Bi–O bond distances ranging from 2.08–2.22 Å. In the fourth Bi+4.25+ site, Bi+4.25+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two LiO6 octahedra, corners with two equivalent BiO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with three LiO6 octahedra, and edges with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Bi–O bond distances ranging from 2.06–2.22 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi3BiPd trigonal bipyramids that share corners with five OLi4BiPd octahedra, a cornercorner with one OLi4Bi square pyramid, edges with four OLi4BiPd octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 2–27°. In the second O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form distorted OLi4BiPd octahedra that share corners with four OLi4BiPd octahedra, edges with nine OLi4Bi2 octahedra, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–22°. In the third O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi4Bi2 octahedra, edges with eleven OLi4Bi2 octahedra, and an edgeedge with one OLi4Bi square pyramid. The corner-sharing octahedra tilt angles range from 3–19°. In the fourth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi5Bi octahedra, a cornercorner with one OLi3BiPd trigonal bipyramid, edges with eight OLi5Bi octahedra, and edges with three OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Pd4+, and one Bi+4.25+ atom. In the sixth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form distorted OLi5Bi octahedra that share corners with four OLi4Bi2 octahedra, a cornercorner with one OLi4Bi square pyramid, edges with ten OLi4BiPd octahedra, and edges with two OLi3Bi2 square pyramids. The corner-sharing octahedra tilt angles range from 10–19°. In the seventh O2- site, O2- is bonded to four Li1+ and two Bi+4.25+ atoms to form OLi4Bi2 octahedra that share corners with four OLi4BiPd octahedra, corners with two equivalent OLi3Bi2 square pyramids, edges with six OLi4BiPd octahedra, an edgeedge with one OLi4Bi square pyramid, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–14°. In the eighth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi4BiPd octahedra that share corners with five OLi4Bi2 octahedra, a cornercorner with one OLi3BiPd trigonal bipyramid, edges with seven OLi4BiPd octahedra, and an edgeedge with one OLi3BiPd trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–20°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Pd4+, and one Bi+4.25+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with five OLi5Bi octahedra and edges with twelve OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 7–20°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Bi+4.25+ atom to form OLi5Bi octahedra that share corners with two OLi4Bi2 octahedra, corners with two equivalent OLi4Bi square pyramids, edges with nine OLi4BiPd octahedra, and an edgeedge with one OLi3Bi2 square pyramid. The corner-sharing octahedra tilt angles range from 3–6°. In the twelfth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form distorted OLi4BiPd octahedra that share corners with four OLi5Bi octahedra and edges with ten OLi4BiPd octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Pd4+, and one Bi+4.25+ atom to form OLi4BiPd octahedra that share corners with four OLi4Bi2 octahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3Bi5I12 by Materials Project

Al3Bi5I12 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Al3Bi5I12 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.56–2.58 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four I atoms. There are a spread of Al–I bond distances ranging from 2.54–2.59 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to four Bi and one I atom. There are a spread of Bi–Bi bond distances ranging from 3.05–3.43 Å. The Bi–I bond length is 3.68 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.05 Å. In the third Bi site, Bi is bonded in a 6-coordinate geometry to four Bi and two equivalent I atoms. The Bi–Bi bond length is 3.16 Å. Both Bi–I bond lengths are 3.69 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to three Bi and three I atoms. All Bi–I bond lengths are 3.57 Å. There are seven inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Al atom. In the second I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the third I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the fourth I site, I is bonded in a single-bond geometry to one Al atom. In the fifth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the sixth I site, I is bonded in a single-bond geometry to one Al and one Bi atom. In the seventh I site, I is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(BiO2)10 by Materials Project

Bi10Cd3O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent CdO5 square pyramids and corners with six BiO5 square pyramids. There are two shorter (2.28 Å) and two longer (2.29 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to five O2- atoms to form distorted CdO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.40 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 corners with two equivalent CdO5 square pyramids, corners with four BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.38 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.68 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded to five O2- atoms to form BiO5 square pyramids that share corners with two equivalent CdO5 square pyramids, corners with two equivalent BiO5 square pyramids, a cornercorner with one CdO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.08–2.53 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+ and two Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the sixth O2- site, O2- is bonded to two Cd2+ and two Bi+3.40+ atoms to form corner-sharing OCd2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.40+ atoms. In the eighth O2- site, O2- is bonded to one Cd2+ and three Bi+3.40+ atoms to form distorted corner-sharing OCdBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5BO10 by Materials Project

BBi5O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent Bi+3.40+ sites. In the first Bi+3.40+ site, Bi+3.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.68 Å. In the second Bi+3.40+ site, Bi+3.40+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.44 Å. In the third Bi+3.40+ site, Bi+3.40+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. In the fourth Bi+3.40+ site, Bi+3.40+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.83 Å. In the fifth Bi+3.40+ site, Bi+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.40+ atoms. In the fifth O2- site, O2- is bonded to four Bi+3.40+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.40+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Bi+3.40+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi+3.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.40+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6Bi9O26 by Materials Project

Si6Bi9O26 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids and an edgeedge with one BiO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are five inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.88 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four equivalent BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.62 Å) Bi–O bond lengths. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two Bi+3.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuMnBi2 by Materials Project

EuMnBi2 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 Eu sites. In the first Eu site, Eu is bonded to four Mn and eight Bi atoms to form distorted EuMn4Bi8 cuboctahedra that share corners with eight equivalent EuMn4Bi8 cuboctahedra, corners with eight MnEu4Bi4 tetrahedra, edges with four equivalent EuMn4Bi8 cuboctahedra, edges with four MnEu4Bi4 tetrahedra, and faces with five equivalent EuMn4Bi8 cuboctahedra. All Eu–Mn bond lengths are 3.66 Å. There are four shorter (3.45 Å) and four longer (3.47 Å) Eu–Bi bond lengths. In the second Eu site, Eu is bonded to four Mn and eight Bi atoms to form distorted EuMn4Bi8 cuboctahedra that share corners with eight equivalent EuMn4Bi8 cuboctahedra, corners with eight MnEu4Bi4 tetrahedra, edges with four equivalent EuMn4Bi8 cuboctahedra, edges with four MnEu4Bi4 tetrahedra, and faces with five equivalent EuMn4Bi8 cuboctahedra. All Eu–Mn bond lengths are 3.66 Å. There are four shorter (3.45 Å) and four longer (3.47 Å) Eu–Bi bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to four Eu and four Bi atoms to form distorted MnEu4Bi4 tetrahedra that share corners with eight EuMn4Bi8 cuboctahedra, edges with four EuMn4Bi8 cuboctahedra, edges with four equivalent MnEu4Bi4 tetrahedra, and faces with four equivalent MnEu4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.87 Å. In the second Mn site, Mn is bonded to four Eu and four Bi atoms to form distorted MnEu4Bi4 tetrahedra that share corners with eight EuMn4Bi8 cuboctahedra, edges with four EuMn4Bi8 cuboctahedra, edges with four equivalent MnEu4Bi4 tetrahedra, and faces with four equivalent MnEu4Bi4 tetrahedra. All Mn–Bi bond lengths are 2.87 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four Mn atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four Mn atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Eu and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Zn4Bi9 by Materials Project

Ca9Zn4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Zn and six Bi atoms. Both Ca–Zn bond lengths are 3.61 Å. There are two shorter (3.28 Å) and four longer (3.38 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–Bi bond distances ranging from 3.25–3.46 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Zn and six Bi atoms. The Ca–Zn bond length is 3.31 Å. There are a spread of Ca–Bi bond distances ranging from 3.32–3.44 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Zn and five Bi atoms. Both Ca–Zn bond lengths are 3.22 Å. There are a spread of Ca–Bi bond distances ranging from 3.20–3.33 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four Zn and five Bi atoms. There are two shorter (3.23 Å) and two longer (3.57 Å) Ca–Zn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.27–3.36 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.79–3.11 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.82–2.93 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Zn atoms. In the second Bi site, Bi is bonded to six Ca and one Zn atom to form a mixture of distorted edge and corner-sharing BiCa6Zn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11Bi10 by Materials Project

Sr11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to seven Bi atoms to form a mixture of distorted face, edge, and corner-sharing SrBi7 pentagonal bipyramids. There are a spread of Sr–Bi bond distances ranging from 3.43–3.87 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.23–3.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.80–3.95 Å. In the fourth Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.43–3.74 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms. In the third Bi site, Bi is bonded in a 11-coordinate geometry to seven Sr and four Bi atoms. There are two shorter (3.32 Å) and two longer (3.53 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Sr atoms. In the fifth Bi site, Bi is bonded in a 10-coordinate geometry to eight Sr and two Bi atoms. The Bi–Bi bond length is 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Cd4Bi9 by Materials Project

Ca9Cd4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to four Cd and five Bi atoms. There are two shorter (3.39 Å) and two longer (3.58 Å) Ca–Cd bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.33–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Cd and five Bi atoms. Both Ca–Cd bond lengths are 3.35 Å. There are a spread of Ca–Bi bond distances ranging from 3.25–3.40 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cd and six Bi atoms. Both Ca–Cd bond lengths are 3.60 Å. There are two shorter (3.32 Å) and four longer (3.36 Å) Ca–Bi bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to one Cd and six Bi atoms. The Ca–Cd bond length is 3.37 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.52 Å. In the fifth Ca site, Ca is bonded to six Bi atoms to form a mixture of distorted corner and edge-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ca–Bi bond distances ranging from 3.31–3.64 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.19 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Cd–Bi bond distances ranging from 2.93–3.05 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Cd atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Cd atoms. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Cd atoms. In the fifth Bi site, Bi is bonded to six Ca and one Cd atom to form a mixture of distorted corner and edge-sharing BiCa6Cd pentagonal bipyramids.

36 MATERIALS SCIENCE↗