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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3(PO4)2 by Materials Project

Ba3(PO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.78 Å) and six longer (3.28 Å) Ba–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(PO4)2 by Materials Project

Ba3(P3O11)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ba3(P3O11)2 framework. In the Ba3(P3O11)2 framework, there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.24 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.15 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. There are six inequivalent P sites. In the first P site, P is bonded to four O 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 site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifth P site, P is bonded to four O 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 sixth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the twelfth O site, O is bonded in a single-bond geometry to two Ba and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Ba and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(P3O13)2 by Materials Project

Ba3(P3O13)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P site, P is bonded to four O 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 thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ba and one O atom. The O–O bond length is 1.55 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two O atoms. The O–O bond length is 1.25 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two equivalent Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(P3O11)2 by Materials Project

Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O 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 site, P is bonded to four O 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 site, P is bonded to four O 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 fourth P site, P is bonded to four O 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 fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ba atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗