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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiAsO4 by Materials Project

BiAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAsO4 by Materials Project

BiAsO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.54 Å) Bi–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi12AsO20 by Materials Project

Bi12AsO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Bi+2.92+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.79 Å. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+2.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+2.92+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Bi+2.92+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiAsO2 by Materials Project

BiAsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Bi1+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Bi–O bond lengths. As3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All As–O bond lengths are 2.30 Å. O2- is bonded to three equivalent Bi1+ and two equivalent As3+ atoms to form a mixture of distorted edge and corner-sharing OBi3As2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3(AsO5)2 by Materials Project

Bi3(AsO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.84 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi+3.33+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.33+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2AsO6 by Materials Project

Bi2AsO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.65 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.50+ and one As5+ atom.

36 MATERIALS SCIENCE↗