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DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.41 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.60 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+4.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.58 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.52 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Bi5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.59 Å. There are five inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the fifth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Bi5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the orthorhombic Pbcn 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 2.24–2.38 Å. There are two inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi5+ and one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(PO3)4 by Materials Project

Bi(PO3)4 crystallizes in the monoclinic P2_1/c 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. There are a spread of Bi–O bond distances ranging from 2.31–2.57 Å. There are four inequivalent P+4.75+ sites. In the first P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P+4.75+ site, P+4.75+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P+4.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one P+4.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiP4NO12 by Materials Project

N2(Bi(PO3)4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Bi(PO3)4 framework. In the Bi(PO3)4 framework, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the third 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 1.50–1.61 Å. In the fourth 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 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. 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 distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ 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 distorted single-bond geometry to one Bi3+ and one P5+ atom. 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+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.98 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent P5+ sites. In the first 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 1.49–1.62 Å. In the second 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 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.69 Å. There are two inequivalent P5+ sites. In the first 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 1.50–1.62 Å. In the second 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 1.50–1.62 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.67 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.57 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.60 Å. In the second 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 1.50–1.61 Å. In the third 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 1.49–1.61 Å. In the fourth 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 1.51–1.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-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 one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. 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 bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.34 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.59 Å. There are four inequivalent P5+ sites. In the first 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 1.51–1.59 Å. In the second 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 1.50–1.62 Å. In the third 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 1.50–1.61 Å. In the fourth 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 1.49–1.65 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. 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 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.69 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.53 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.62 Å. In the second 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 1.50–1.61 Å. In the third 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 1.50–1.61 Å. In the fourth 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 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond 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+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. 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 bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi(PO3)4 by Materials Project

NaBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.56 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third 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 1.51–1.61 Å. In the fourth 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 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBi(PO3)4 by Materials Project

KBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second 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 1.50–1.62 Å. In the third 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 1.50–1.62 Å. In the fourth 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 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. 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 distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. 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 P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.17 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.57 Å. There are five inequivalent P5+ sites. In the first 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 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the third 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 1.49–1.62 Å. In the fourth 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 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ 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 distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi(PO3)4 by Materials Project

LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.97 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.86 Å. There are four inequivalent P5+ sites. In the first 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 1.50–1.62 Å. In the second 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 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth 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 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. 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 distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗