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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrBiO4 by Materials Project

ZrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.04–2.26 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.24 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBiO4 by Materials Project

ZrBiO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. In the second Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. O2- is bonded to two Zr3+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OZr2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Bi2O7 by Materials Project

Bi2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Zr–O bond distances ranging from 2.04–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of Zr–O bond distances ranging from 2.04–2.25 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Zr–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent Bi3+ sites. In the first 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 2.20–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.94 Å. In the third 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 2.41–2.72 Å. In the fourth 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 2.22–2.71 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Zr4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Zr4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+ and three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zr4+ and three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗