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DOE OSTI2020

Materials Data on Si3(BiO3)4 by Materials Project

Bi4Si3O12 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.21 Å) and three longer (2.62 Å) Bi–O bond lengths. O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si(Bi3O5)4 by Materials Project

Bi12SiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SiBi2O5 by Materials Project

Bi2SiO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si3Bi2O9 by Materials Project

Si3Bi2O9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.19 Å) and three longer (2.71 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si6Bi9O26 by Materials Project

Si6Bi9O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BiO7 pentagonal bipyramids and corners with two equivalent BiO6 pentagonal pyramids. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids, a cornercorner with one BiO6 pentagonal pyramid, and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO6 pentagonal pyramid and an edgeedge with one BiO6 pentagonal pyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid, corners with two equivalent BiO6 pentagonal pyramids, and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are nine inequivalent Bi+3.11+ sites. In the first Bi+3.11+ site, Bi+3.11+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.82 Å. In the second Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. In the third Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. In the fourth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.88 Å. In the fifth Bi+3.11+ site, Bi+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. In the sixth Bi+3.11+ site, Bi+3.11+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.89 Å. In the seventh Bi+3.11+ site, Bi+3.11+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with four BiO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.81 Å. In the eighth Bi+3.11+ site, Bi+3.11+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with four BiO6 pentagonal pyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.81 Å. In the ninth Bi+3.11+ site, Bi+3.11+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with four BiO7 pentagonal bipyramids, corners with two BiO6 pentagonal pyramids, corners with three SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.59 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.11+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.11+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two Bi+3.11+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three Bi+3.11+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SiBiO3 by Materials Project

SiBiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.90 Å. Bi2+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Bi–O bond lengths are 2.69 Å. O2- is bonded in a distorted linear geometry to two equivalent Si4+ and four equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Si2BiO6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SiBiO4 by Materials Project

36 MATERIALS SCIENCE↗