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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaBi2(B2O5)2 by Materials Project

BaBi2B4O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.56 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.94 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.92 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one B3+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one B3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, two B3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, two B3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBi3Se5 by Materials Project

CsBi3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–3.95 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Bi–Se bond distances ranging from 2.81–3.17 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.92–2.99 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs2Bi3 square pyramids, a cornercorner with one SeCsBi4 trigonal bipyramid, edges with four equivalent SeBi6 octahedra, edges with three equivalent SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with three equivalent SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with three equivalent SeCsBi4 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PbS2)3 by Materials Project

Pb3Bi2S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Pb–S bond distances ranging from 2.86–3.10 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and edges with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four BiS6 octahedra, corners with five PbS6 octahedra, edges with three PbS6 octahedra, edges with three equivalent BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Pb–S bond distances ranging from 2.86–3.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–S bond distances ranging from 2.67–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SBiPb3 tetrahedra that share corners with two SBi2Pb4 octahedra, corners with two equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, and edges with two equivalent SBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb4 octahedra, edges with seven SBi2Pb4 octahedra, and edges with two equivalent SBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and three equivalent Bi3+ atoms to form SBi3Pb2 square pyramids that share corners with two equivalent SBi4Pb2 octahedra, corners with two equivalent SBiPb3 tetrahedra, edges with three equivalent SBi4Pb2 octahedra, and edges with four equivalent SBi3Pb2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with four equivalent SBi2Pb4 octahedra, corners with two equivalent SBiPb3 tetrahedra, and edges with eight SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and four equivalent Bi3+ atoms to form SBi4Pb2 octahedra that share corners with four equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, edges with two equivalent SBi4Pb2 octahedra, and edges with six equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Cu2(BiS2)5 by Materials Project

Cs3Bi5Cu2S10 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are four shorter (3.44 Å) and two longer (3.46 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.80 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–S bond distances ranging from 2.34–2.69 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–S bond distances ranging from 2.68–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with three BiS6 octahedra, edges with five BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of Bi–S bond distances ranging from 2.65–3.24 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with eight BiS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.85 Å) and four longer (2.90 Å) Bi–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cs1+, one Cu1+, and two equivalent Bi3+ atoms to form distorted SCs3CuBi2 octahedra that share corners with seven SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with three SCs3CuBi2 octahedra, edges with two equivalent SCs2Bi3 square pyramids, and a faceface with one SCs2CuBi3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second S2- site, S2- is bonded to two equivalent Cs1+, one Cu1+, and three Bi3+ atoms to form distorted SCs2CuBi3 octahedra that share corners with three SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with six SCs2CuBi3 octahedra, an edgeedge with one SCs2Bi3 square pyramid, and a faceface with one SCs3CuBi2 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the third S2- site, S2- is bonded to one Cs1+ and five Bi3+ atoms to form SCsBi5 octahedra that share corners with six SCs3CuBi2 octahedra, edges with eight SCs3CuBi2 octahedra, and edges with two equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 0–46°. In the fourth S2- site, S2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SCs2Bi3 square pyramids that share corners with four SCs3CuBi2 octahedra, corners with two equivalent SCs2Bi3 square pyramids, edges with five SCs3CuBi2 octahedra, and edges with three equivalent SCs2Bi3 square pyramids. The corner-sharing octahedra tilt angles range from 6–69°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Cu1+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi2F7 by Materials Project

KBi2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.76 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBiF4 by Materials Project

KBiF4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.51–2.71 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.62–2.91 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Bi–F bond distances ranging from 2.12–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Bi–F bond distances ranging from 2.27–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to four K1+ atoms to form corner-sharing FK4 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three equivalent Bi3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the eighth F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5ZnBi2(Pb2O9)2 by Materials Project

Ti5ZnBi2(Pb2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first 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 1.75–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.75 Å) and four longer (1.99 Å) Ti–O bond length. In the third 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 1.74–2.00 Å. In the fourth 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 1.78–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.01 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.15 Å. There are four 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 2.53–3.02 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 2.47–2.95 Å. In the third 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 2.50–2.85 Å. In the fourth 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 2.42–2.95 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.99 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.96 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded to one Ti4+, one Zn2+, one Pb2+, and one Bi3+ atom to form distorted OTiZnBiPb tetrahedra that share corners with two equivalent OTiZnBi2 tetrahedra and edges with three OTiZnBiPb tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+, one Pb2+, and three Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Ti4+, one Zn2+, and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OTiZnBi2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+, one Pb2+, and three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+, one Pb2+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi3(PO4)4 by Materials Project

Li3Bi3(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two 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 1.94–2.58 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.35 Å) Li–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.58 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 LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi3(PO4)4 by Materials Project

Li3Bi3(PO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.74 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.06 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.81 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.36 Å) and four longer (2.39 Å) Bi–O bond lengths. 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 and corners with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4O5F2 by Materials Project

Bi4O5F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to two equivalent O2- and two F1- atoms. Both Bi–O bond lengths are 2.18 Å. There are one shorter (2.26 Å) and one longer (2.49 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Bi–O bond lengths are 2.18 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are one shorter (2.46 Å) and one longer (2.83 Å) Bi–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5O7F by Materials Project

Bi5O7F crystallizes in the orthorhombic Ibca space group. The structure is two-dimensional and consists of two Bi5O7F sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Bi–O bond distances ranging from 2.23–2.61 Å. The Bi–F bond length is 2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.16 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.86 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ and two equivalent F1- atoms to form distorted OBi4F2 tetrahedra that share corners with two equivalent OBi4 tetrahedra, edges with three OBi4F2 tetrahedra, and faces with three equivalent OBi4F2 tetrahedra. There are one shorter (2.96 Å) and one longer (3.01 Å) O–F bond lengths. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. F1- is bonded in a 4-coordinate geometry to four Bi3+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3O4F by Materials Project

Bi3O4F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Bi3O4F sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three O2- and two equivalent F1- atoms to form edge-sharing BiO3F2 square pyramids. There are one shorter (2.14 Å) and two longer (2.23 Å) Bi–O bond lengths. Both Bi–F bond lengths are 2.54 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.57 Å. Both Bi–F bond lengths are 3.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded to five Bi3+ atoms to form distorted edge-sharing OBi5 square pyramids. F1- is bonded in a distorted L-shaped geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Bi2B2O7 by Materials Project

Li2B2Bi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.72 Å. In the second 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 1.93–2.74 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3O5 by Materials Project

LiBi3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrBi3Cl3O4 by Materials Project

SrBi3O4Cl3 is Matlockite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two SrBi3O4Cl3 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.50 Å. There are four shorter (3.14 Å) and one longer (3.56 Å) Sr–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–Cl bond lengths are 3.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Bi–O bond lengths are 2.39 Å. There are four shorter (3.06 Å) and one longer (3.35 Å) Bi–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiB5 by Materials Project

B5Bi crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two B5Bi clusters. there are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is two shorter (1.66 Å) and one longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.61 Å. In the second B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.63 Å) and one longer (1.74 Å) B–B bond length. The B–Bi bond length is 2.35 Å. In the third B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.64 Å) and two longer (1.69 Å) B–B bond length. The B–Bi bond length is 2.33 Å. In the fourth B+0.60- site, B+0.60- is bonded in a 4-coordinate geometry to three B+0.60- and one Bi3+ atom. There is one shorter (1.69 Å) and one longer (1.70 Å) B–B bond length. The B–Bi bond length is 2.48 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to four B+0.60- and one Bi3+ atom. There are a spread of B–B bond distances ranging from 1.65–1.78 Å. The B–Bi bond length is 2.51 Å. In the sixth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.58 Å) and one longer (1.74 Å) B–B bond length. In the seventh B+0.60- site, B+0.60- is bonded in a 6-coordinate geometry to five B+0.60- and one Bi3+ atom. There is one shorter (1.81 Å) and one longer (1.97 Å) B–B bond length. The B–Bi bond length is 2.55 Å. In the eighth B+0.60- site, B+0.60- is bonded in a 5-coordinate geometry to five B+0.60- atoms. There is one shorter (1.59 Å) and one longer (1.75 Å) B–B bond length. In the ninth B+0.60- site, B+0.60- is bonded in a 2-coordinate geometry to four B+0.60- and one Bi3+ atom. The B–B bond length is 1.77 Å. The B–Bi bond length is 2.45 Å. In the tenth B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to five B+0.60- atoms. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted single-bond geometry to three B+0.60- atoms. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four B+0.60- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Bi2O7 by Materials Project

Bi2Ti2O7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.47 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ti4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NiBi2(PbO6)2 by Materials Project

Ti3NiBi2(PbO6)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.32 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Ti–O bond distances ranging from 1.82–2.30 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.26 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to three O2- atoms. There are one shorter (2.21 Å) and two longer (2.25 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ni2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+, two equivalent Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, one Ni2+, one Pb2+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, one Ni2+, one Pb2+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Ni2+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗