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DOE OSTI2020

Materials Data on Dy5Bi11O24 by Materials Project

Dy5Bi11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Dy–O bond distances ranging from 2.28–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Dy–O bond distances ranging from 2.29–2.38 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.31 Å) and two longer (2.32 Å) Dy–O bond lengths. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Dy–O bond distances ranging from 2.30–2.35 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.31 Å) and three longer (2.32 Å) Dy–O bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Dy–O bond distances ranging from 2.31–2.34 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Dy–O bond distances ranging from 2.30–2.33 Å. There are twenty-two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.50 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.51 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.31–2.51 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the twenty-second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi trigonal pyramids that share corners with two ODy2Bi2 tetrahedra, corners with ten ODyBi3 trigonal pyramids, an edgeedge with one ODy3Bi tetrahedra, and edges with three ODy2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi tetrahedra that share a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi12W2(ClO8)3 by Materials Project

W2MnBi12(O8Cl)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.42–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.43–3.52 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.37–3.53 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.22 Å) and two longer (2.28 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.39–3.52 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are a spread of Bi–Cl bond distances ranging from 3.41–3.56 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four Cl1- atoms. There are two shorter (2.24 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.42–3.53 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.02 Å. In the ninth 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 2.25–2.89 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.19 Å) and two longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one W6+ and one Mn3+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+, one Mn3+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. The O–Bi bond length is 2.25 Å. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. The O–Bi bond length is 2.75 Å. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. There are one shorter (2.27 Å) and one longer (2.65 Å) O–Bi bond lengths. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and three Bi3+ atoms. Both O–Bi bond lengths are 2.90 Å. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one W6+ and three Bi3+ atoms. There are one shorter (2.25 Å) and two longer (2.89 Å) O–Bi bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Bi3+ atom. The O–Bi bond length is 2.28 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Eu2Bi3)2 by Materials Project

Eu4Li7Bi6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to one Li, two equivalent Eu, and four Bi atoms to form distorted LiLiEu2Bi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiLiEu2Bi4 tetrahedra, edges with three equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, a faceface with one EuLiBi6 octahedra, and faces with three LiEu3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. The Li–Li bond length is 2.93 Å. Both Li–Eu bond lengths are 3.45 Å. There are a spread of Li–Bi bond distances ranging from 2.84–2.95 Å. In the second Li site, Li is bonded to three equivalent Eu and four Bi atoms to form distorted LiEu3Bi4 tetrahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (3.44 Å) and two longer (3.46 Å) Li–Eu bond lengths. There are a spread of Li–Bi bond distances ranging from 2.87–2.91 Å. In the third Li site, Li is bonded to two equivalent Li, one Eu, and four Bi atoms to form distorted LiLi2EuBi4 tetrahedra that share corners with two equivalent EuLiBi6 octahedra, corners with four LiEu3Bi4 tetrahedra, edges with two equivalent EuLiBi6 octahedra, edges with six LiLiEu2Bi4 tetrahedra, faces with two equivalent EuLiBi6 octahedra, and faces with four LiLiEu2Bi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. Both Li–Li bond lengths are 2.93 Å. The Li–Eu bond length is 3.46 Å. There are a spread of Li–Bi bond distances ranging from 2.86–2.93 Å. In the fourth Li site, Li is bonded in a 12-coordinate geometry to six Li, two equivalent Eu, and six Bi atoms. Both Li–Eu bond lengths are 3.76 Å. There are two shorter (3.30 Å) and four longer (3.36 Å) Li–Bi bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to one Li and six Bi atoms to form distorted EuLiBi6 octahedra that share a cornercorner with one EuLiBi6 octahedra, corners with five LiLiEu2Bi4 tetrahedra, edges with four equivalent EuLiBi6 octahedra, edges with seven LiLiEu2Bi4 tetrahedra, and faces with three LiLiEu2Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Eu–Bi bond distances ranging from 3.34–3.41 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to six Li and six Bi atoms. There are a spread of Eu–Bi bond distances ranging from 3.47–3.53 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two Li, six Eu, and one Bi atom. The Bi–Bi bond length is 3.08 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to seven Li and three Eu atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to six Li and three equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Bi5Rh3 by Materials Project

Ce2Rh3Bi5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Rh and eight Bi atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.51 Å. There are a spread of Ce–Bi bond distances ranging from 3.31–3.51 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Rh and seven Bi atoms. Both Ce–Rh bond lengths are 3.40 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.55 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.83–2.91 Å. In the second Rh site, Rh is bonded in a 1-coordinate geometry to three Ce and six Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.82–3.07 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ce and five Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.74–2.90 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to four Ce and three Rh atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Rh atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ce and four Rh atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Ce and four Rh atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to five Ce and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Bi5O16 by Materials Project

Na11Bi5O16 is Caswellsilverite-like structured and crystallizes in the cubic P4_232 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.40 Å) and four longer (2.43 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.61 Å. There are six inequivalent Bi+4.20+ sites. In the first Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the third Bi+4.20+ site, Bi+4.20+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the fifth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the sixth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six equivalent ONa4Bi2 octahedra and edges with twelve ONa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six ONa6 octahedra and edges with twelve equivalent ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(BiO2)4 by Materials Project

Gd(BiO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Gd–O bond distances ranging from 2.34–2.47 Å. There are four inequivalent Bi+3.25+ sites. In the first Bi+3.25+ site, Bi+3.25+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one BiO7 pentagonal bipyramid, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.23–2.34 Å. In the second Bi+3.25+ site, Bi+3.25+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO6 octahedra, edges with two equivalent BiO6 octahedra, edges with two equivalent GdO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Bi–O bond distances ranging from 2.35–2.61 Å. In the third Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. In the fourth Bi+3.25+ site, Bi+3.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form OGd2Bi2 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form a mixture of distorted edge and corner-sharing OGdBi3 tetrahedra. In the third O2- site, O2- is bonded to four Bi+3.25+ atoms to form distorted OBi4 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form distorted OGdBi3 tetrahedra that share corners with thirteen OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to one Gd3+ and three Bi+3.25+ atoms to form OGdBi3 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with eleven OGd2Bi2 tetrahedra and edges with five OGdBi3 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.25+ atoms to form OBi4 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Gd3+ and two Bi+3.25+ atoms to form distorted OGd2Bi2 tetrahedra that share corners with fourteen OGd2Bi2 tetrahedra and edges with four OGdBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 is Hydrophilite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.23–2.31 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.24–2.29 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiO2 by Materials Project

BiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.30–2.56 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Bi–O bond distances ranging from 2.31–2.56 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Mo3 by Materials Project

Mo3Bi10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mo3Bi10 sheet oriented in the (0, 0, 1) 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 2.89–2.98 Å. In the second 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 2.89–3.47 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three equivalent Mo and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.27–3.51 Å. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and three equivalent Bi atoms. In the third Bi site, Bi is bonded in a 10-coordinate geometry to four Mo atoms. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one Mo and two equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three Mo and one Bi atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi14Mo5 by Materials Project

Mo5Bi14 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Mo5Bi14 ribbons oriented in the (0, 1, 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 2.92–3.01 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 2.84–3.04 Å. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Mo–Bi bond distances ranging from 2.85–3.15 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Mo atoms. In the second Bi site, Bi is bonded in a 1-coordinate geometry to one Mo atom. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three 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 9-coordinate geometry to four Mo atoms. In the sixth Bi site, Bi is bonded in a 1-coordinate geometry to three Mo atoms. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Ni3Bi8 by Materials Project

Tb4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Ni and eight Bi atoms. All Tb–Ni bond lengths are 3.11 Å. There are four shorter (3.29 Å) and four longer (3.43 Å) Tb–Bi bond lengths. In the second Tb site, Tb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Tb–Ni bond lengths are 3.10 Å. There are four shorter (3.31 Å) and five longer (3.41 Å) Tb–Bi bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.62 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Tb and two equivalent Ni atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Tb and four equivalent Ni atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Tb and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.21 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Tb and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSn2Bi by Materials Project

BaSn2Bi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Sn and five Bi atoms to form BaSn7Bi5 cuboctahedra that share corners with nine BaSn7Bi5 cuboctahedra and faces with seven BaSn5Bi7 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.64–3.68 Å. There are a spread of Ba–Bi bond distances ranging from 3.66–3.71 Å. In the second Ba site, Ba is bonded to five Sn and seven Bi atoms to form BaSn5Bi7 cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.74 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–3.72 Å. In the third Ba site, Ba is bonded to eleven Sn and one Bi atom to form distorted BaSn11Bi cuboctahedra that share corners with nine BaSn5Bi7 cuboctahedra and faces with seven BaSn7Bi5 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.66–3.69 Å. The Ba–Bi bond length is 3.67 Å. In the fourth Ba site, Ba is bonded to nine Sn and three Bi atoms to form a mixture of distorted corner and face-sharing BaSn9Bi3 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.67–3.71 Å. There are two shorter (3.67 Å) and one longer (3.69 Å) Ba–Bi bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.04 Å) and two longer (3.35 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.50 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two Bi atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.37 Å. There are one shorter (3.50 Å) and one longer (3.56 Å) Sn–Bi bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.02 Å) and two longer (3.46 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba, five Sn, and one Bi atom. There are one shorter (3.03 Å) and one longer (3.47 Å) Sn–Sn bond lengths. The Sn–Bi bond length is 3.51 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted square co-planar geometry to four Ba and two equivalent Sn atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two Sn atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ni4Bi3Sb5 by Materials Project

Ce4Ni4Bi3Sb5 is Parent of FeAs superconductors-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.11 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. In the second Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. Both Ce–Bi bond lengths are 3.44 Å. There are four shorter (3.29 Å) and two longer (3.44 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to four Ni, two equivalent Bi, and six Sb atoms to form distorted CeNi4Bi2Sb6 cuboctahedra that share corners with four equivalent CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four equivalent CeNi4Bi2Sb6 cuboctahedra, edges with two equivalent BiCe4Sb4 hexagonal bipyramids, edges with two equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent CeNi4Bi2Sb6 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.16 Å) Ce–Ni bond lengths. Both Ce–Bi bond lengths are 3.42 Å. There are four shorter (3.29 Å) and two longer (3.43 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to four Ni, four Bi, and four equivalent Sb atoms. All Ce–Ni bond lengths are 3.10 Å. All Ce–Bi bond lengths are 3.48 Å. All Ce–Sb bond lengths are 3.28 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. There are two shorter (2.61 Å) and two longer (2.62 Å) Ni–Sb bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Ce and four Sb atoms. All Ni–Sb bond lengths are 2.61 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.18 Å. In the second Bi site, Bi is bonded to four Ce and four equivalent Sb atoms to form distorted BiCe4Sb4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent BiCe4Sb4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent SbCe4Bi4 hexagonal bipyramids, and faces with four equivalent BiCe4Sb4 hexagonal bipyramids. All Bi–Sb bond lengths are 3.18 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. There are five inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms. In the fifth Sb site, Sb is bonded to four Ce and four equivalent Bi atoms to form distorted SbCe4Bi4 hexagonal bipyramids that share corners with eight CeNi4Bi2Sb6 cuboctahedra, corners with four equivalent SbCe4Bi4 hexagonal bipyramids, edges with four CeNi4Bi2Sb6 cuboctahedra, edges with four equivalent BiCe4Sb4 hexagonal bipyramids, and faces with four equivalent SbCe4Bi4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Bi8Pd3 by Materials Project

Ce4Pd3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Pd and nine Bi atoms. Both Ce–Pd bond lengths are 3.17 Å. There are a spread of Ce–Bi bond distances ranging from 3.36–3.68 Å. In the second Ce site, Ce is bonded to four equivalent Pd and eight Bi atoms to form a mixture of edge, face, and corner-sharing CeBi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.23 Å. There are four shorter (3.35 Å) and four longer (3.48 Å) Ce–Bi bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Pd–Bi bond lengths are 2.80 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Pd atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Pd atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.31 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4PPd15 by Materials Project

Pd15Bi4P crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, three equivalent Bi, and one P atom. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. All Pd–Bi bond lengths are 2.97 Å. The Pd–P bond length is 2.38 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four Bi atoms. There are three shorter (2.85 Å) and one longer (2.87 Å) Pd–Pd bond lengths. There are three shorter (2.83 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four Pd and four equivalent Bi atoms. There are three shorter (2.83 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are three shorter (2.81 Å) and one longer (2.89 Å) Pd–Bi bond lengths. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to ten Pd, one Bi, and three equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.66–3.03 Å. The Pd–Bi bond length is 2.97 Å. All Pd–P bond lengths are 2.75 Å. In the fifth Pd site, Pd is bonded in a distorted body-centered cubic geometry to four Pd and four Bi atoms. There are three shorter (2.78 Å) and one longer (2.80 Å) Pd–Pd bond lengths. There are one shorter (2.82 Å) and three longer (2.85 Å) Pd–Bi bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Bi atoms. All Pd–Bi bond lengths are 3.19 Å. In the seventh Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and six Bi atoms. There are three shorter (3.23 Å) and three longer (3.33 Å) Pd–Bi bond lengths. In the eighth Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd and six equivalent Bi atoms. All Pd–Bi bond lengths are 3.27 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to fourteen Pd atoms. In the second Bi site, Bi is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. P is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ni3Bi8 by Materials Project

Dy4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Ni and eight Bi atoms to form a mixture of distorted edge, face, and corner-sharing DyNi4Bi8 cuboctahedra. All Dy–Ni bond lengths are 3.12 Å. There are four shorter (3.30 Å) and four longer (3.41 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Dy–Ni bond lengths are 3.11 Å. There are a spread of Dy–Bi bond distances ranging from 3.32–3.42 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.62 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Dy and two equivalent Ni atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Dy and four equivalent Ni atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to four Dy and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.22 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four Dy and four equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(Bi5Cl9)2 by Materials Project

Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3(PO5)2 by Materials Project

Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗