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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
BiP2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Bi5+ 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 2.26–2.30 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is three shorter (1.54 Å) and one longer (1.61 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.50+ atoms.
BiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Bi5+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.25–2.79 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.50+ atom.
BiPO4 crystallizes in the monoclinic P2_1 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 2.37–2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. 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 P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.
Bi3(PO5)2 crystallizes in the triclinic P1 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 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 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 corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom.
Bi5(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Bi+3.60+ sites. In the first Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.72 Å. In the second Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.86 Å. In the third Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.80 Å. In the fourth Bi+3.60+ site, Bi+3.60+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.17–2.61 Å. In the fifth Bi+3.60+ site, Bi+3.60+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are six 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. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.60+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.60+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+3.60+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+3.60+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.60+ and one P5+ atom.
Bi8(P2O9)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–3.02 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 2.11–3.01 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.92 Å. In the fifth 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 2.14–2.64 Å. In the sixth 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 2.15–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.99 Å. In the eighth 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 2.16–2.56 Å. In the ninth 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 2.10–2.60 Å. In the tenth 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 2.23–2.83 Å. In the eleventh 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 2.18–2.97 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.97 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. In the fourteenth 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 2.05–2.68 Å. In the fifteenth 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 2.06–2.60 Å. In the sixteenth 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 2.28–3.04 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.62–1.72 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.58–1.68 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.56–1.74 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.67 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.70 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form edge-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.68 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and an edgeedge with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.71 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.73 Å. In the eleventh P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.66 Å. In the twelfth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are fifty-four 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 distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. 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 three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one O2- atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. The O–O bond length is 1.49 Å. In the twenty-second O2- site, O2- is bonded in an L-shaped geometry to one Bi3+ and two P5+ atoms. In the twenty-third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two O2- atoms. The O–O bond length is 2.38 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and two P5+ atoms. In the twenty-sixth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Bi3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one O2- atom. The O–O bond length is 1.49 Å. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two O2- atoms. The O–O bond length is 1.50 Å. In the thirty-fifth O2- site, O2- is bonded in a single-bond geometry to two Bi3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+, one P5+, and one O2- atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a water-like geometry to two Bi3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a single-bond geometry to one Bi3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the forty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one P5+ atom. In the fiftieth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Bi3+ and one P5+ atom. In the fifty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Bi3+ and one P5+ atom. In the fifty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and one P5+ atom.
Bi12PO20 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 2.15–2.84 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar 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 single-bond geometry to three equivalent Bi+2.92+ and one P5+ atom.
Bi11PO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Bi+3.18+ sites. In the first Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.89 Å. In the second Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.73 Å. In the third Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the fourth Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.72 Å. In the fifth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.89 Å. In the sixth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.71 Å. In the seventh Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.35 Å. In the eighth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.85 Å. In the ninth Bi+3.18+ site, Bi+3.18+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.94 Å. In the tenth Bi+3.18+ site, Bi+3.18+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.83 Å. In the eleventh Bi+3.18+ site, Bi+3.18+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.92 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Bi+3.18+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi+3.18+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Bi+3.18+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.18+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi+3.18+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.18+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.18+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.18+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.18+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.18+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.18+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi+3.18+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Bi+3.18+ atoms.
Bi6P2O15 crystallizes in the orthorhombic Ccc2 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 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.62 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 2.17–2.72 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.77 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are eight 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 trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.33+ atoms. In the eighth O2- site, O2- is bonded to four equivalent Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra.
Bi3PO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and a faceface with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.31–2.58 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 2.27–2.70 Å. In the third Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share a cornercorner with one BiO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one BiO7 pentagonal bipyramid, and a faceface with one BiO7 pentagonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.31–2.58 Å. In the fourth 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 2.36–2.67 Å. In the fifth 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 2.37–2.58 Å. In the sixth 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 2.27–2.71 Å. In the seventh 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 2.29–2.55 Å. In the eighth 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 2.35–2.92 Å. In the ninth 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 2.32–2.59 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BiO7 pentagonal bipyramids. There is one shorter (1.55 Å) and three longer (1.56 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 four BiO7 pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.
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
BiPO4 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 2.37–2.73 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 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 P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom.
Bi3(PO5)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 2.20–2.88 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.62 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.96 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 corners with three equivalent BiO7 pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.56 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 BiO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.33+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom.