Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “BI3”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmBi3(Ru2O7)2 by Materials Project

SmBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.23 Å) and six longer (2.56 Å) Sm–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent SmO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.56 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three equivalent Bi3+ atoms to form corner-sharing OSmBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiIO4 by Materials Project

BiOIO3 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one BiOIO3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiTe3Pb by Materials Project

AgPbBiTe3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six Te2- atoms to form AgTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent AgTe6 octahedra, edges with five equivalent PbTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ag–Te bond distances ranging from 3.05–3.19 Å. Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent PbTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Pb–Te bond distances ranging from 3.19–3.29 Å. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent AgTe6 octahedra, corners with two equivalent PbTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, edges with five equivalent AgTe6 octahedra, and edges with five equivalent PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Bi–Te bond distances ranging from 3.15–3.20 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third Te2- site, Te2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing TeAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBiRu2O7 by Materials Project

NdBiRu2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.26–2.58 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are two shorter (2.01 Å) and four longer (2.02 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.02 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent NdO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.25 Å) and six longer (2.57 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Bi3+ atoms to form ONd2Bi2 tetrahedra that share corners with six ONd2Bi2 tetrahedra and an edgeedge with one ONd2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBi2S4Br by Materials Project

InBi2S4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four equivalent BiS5Br2 pentagonal bipyramids, edges with two equivalent InS6 octahedra, and edges with six equivalent BiS5Br2 pentagonal bipyramids. There are two shorter (2.62 Å) and four longer (2.70 Å) In–S bond lengths. Bi3+ is bonded to five S2- and two equivalent Br1- atoms to form distorted BiS5Br2 pentagonal bipyramids that share corners with two equivalent InS6 octahedra, corners with two equivalent BiS5Br2 pentagonal bipyramids, edges with three equivalent InS6 octahedra, edges with three equivalent BiS5Br2 pentagonal bipyramids, and faces with two equivalent BiS5Br2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are three shorter (2.70 Å) and two longer (3.19 Å) Bi–S bond lengths. Both Bi–Br bond lengths are 3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent In3+ and three equivalent Bi3+ atoms. Br1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2BiPWO8 by Materials Project

Rb2Bi(PO4)(WO4) crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.33 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.64 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one W6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, two equivalent Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiPbS3 by Materials Project

AgPbBiS3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ag–S bond distances ranging from 2.83–2.91 Å. Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent PbS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Pb–S bond distances ranging from 2.90–3.00 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, edges with five equivalent AgS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Bi–S bond distances ranging from 2.81–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third S2- site, S2- is bonded to two equivalent Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SAg2Bi2Pb2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSn2BiO7 by Materials Project

YbSn2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.57 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are two shorter (2.08 Å) and four longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sn–O bond lengths are 2.08 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Bi3+ atoms to form OYb2Bi2 tetrahedra that share corners with fourteen OYb2Bi2 tetrahedra and edges with five OYb2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sn4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Sn4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Sn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Yb3+, two Sn4+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OYbSn2Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiRh7Pb2O15 by Materials Project

Rh7Pb2BiO15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Rh+3.29+ sites. In the first Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. All Rh–O bond lengths are 2.05 Å. In the second Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.02–2.06 Å. In the third Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the fourth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Rh–O bond distances ranging from 2.04–2.06 Å. In the fifth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.04 Å) and four longer (2.05 Å) Rh–O bond lengths. In the sixth Rh+3.29+ site, Rh+3.29+ is bonded to six O2- atoms to form a mixture of corner and face-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Rh–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.38 Å) and two longer (2.43 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.44 Å) and four longer (2.67 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.71 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rh+3.29+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Rh+3.29+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded to three Rh+3.29+ and one Pb2+ atom to form distorted corner-sharing ORh3Pb tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.29+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyBiRu2O7 by Materials Project

DyRu2BiO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are two shorter (2.19 Å) and six longer (2.52 Å) Dy–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent DyO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with four equivalent DyO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Bi3+ atoms to form ODy2Bi2 tetrahedra that share corners with six ODy2Bi2 tetrahedra and an edgeedge with one ODy2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+, two Ru4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ru4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ru2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2FeBiS5 by Materials Project

Ba2BiFeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.39 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent BiS6 octahedra and an edgeedge with one BiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Fe–S bond distances ranging from 2.21–2.29 Å. Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.57–3.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Bi3+ atom to form distorted corner-sharing SBa4Bi square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12IrO20 by Materials Project

IrBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ir4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ir–O bond lengths are 1.95 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+ and three equivalent Bi3+ atoms to form corner-sharing OBi3Ir tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBi3(Ru2O7)2 by Materials Project

NdBi3(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.26 Å) and six longer (2.57 Å) Nd–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent NdO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with four equivalent BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent Bi3+ atoms to form corner-sharing ONdBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two equivalent Ru4+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4FeBiPb4O15 by Materials Project

Ti4FePb4BiO15 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.00 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (2.04 Å) Fe–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi3Sb3O14 by Materials Project

Cu2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.67 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.07 Å. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.56 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OCuBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Bi3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBi(P2O7)2 by Materials Project

TaBi(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.38 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 a cornercorner with one BiO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiIr2O9 by Materials Project

Ba3BiIr2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.24 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ir–O bond distances ranging from 1.99–2.08 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Bi–O bond distances ranging from 2.29–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ir+4.50+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Ir+4.50+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ir+4.50+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ir+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2BiPWO8 by Materials Project

Cs2WBiPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.43 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.81 Å) and two longer (1.83 Å) W–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.75 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two equivalent Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one W6+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗