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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P2O9 by Materials Project

P2O9 is beta oxygen-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2O9 clusters. there are four inequivalent P sites. In the first P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There is one shorter (1.61 Å) and four longer (1.66 Å) P–O bond length. In the second P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.61–1.68 Å. In the third P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.62–1.67 Å. In the fourth P site, P is bonded to five O atoms to form distorted corner-sharing PO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.63–1.67 Å. There are eighteen 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 one P and one O atom. The O–O bond length is 1.47 Å. In the eighth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the eleventh O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.46 Å. In the twelfth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the fourteenth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.47 Å. In the seventeenth O site, O is bonded in an L-shaped geometry to two O atoms. The O–O bond length is 1.47 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one P and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8(P2O9)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Zn3(P2O9)2 by Materials Project

V2Zn3(P2O9)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four PO4 tetrahedra and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.33 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three PO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.91–2.18 Å. There are three 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 ZnO5 trigonal bipyramid, corners with two equivalent VO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. 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 PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2CaV2(P2O9)2 by Materials Project

Ba2CaV2(P2O9)2 crystallizes in the monoclinic Pc 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 2.65–3.22 Å. In the second 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 2.74–3.16 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.69 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–1.93 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.95 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Ca2+, one V5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2O9 by Materials Project

P2O9 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight phosphoric acid molecules and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Fe3(P2O9)2 by Materials Project

Ba2Fe3(P2O9)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Ba atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ti3(P2O9)2 by Materials Project

Rb2Ti3(P2O9)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.58 Å. In the second Rb site, Rb is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.44 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.79–2.12 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one Ti, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ti, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Ti, and one P atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Rb, one Ti, and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to three Rb and one P atom. In the eighteenth O site, O is bonded in a single-bond geometry to three Rb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa2(P2O9)2 by Materials Project

KCa2(P2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthetic Accessibility and Sodium Ion Conductivity of the Na8–x A x P2O9 (NAP) High-Temperature Sodium Superionic Conductor Framework

Advancement of solid-state electrolytes (SSEs) for all solid-state batteries typically focuses on modification of a known structural framework to improve conductivity, e.g., cation substitution for an immobile ion or varying the concentration of the mobile ions. Novel frameworks can be disruptive by enabling fast ion conduction aided by different structure and diffusion mechanisms, thereby unlocking optimal conductors with different properties. Herein, we perform a high-throughput survey of a structural framework for sodium ion conduction, Na8–x A x P2O9 (NAP), to understand the family’s thermodynamic stability, synthesizability, and ionic conduction. We show that the parent phase Na4TiP2O9 (NTP) undergoes a structural distortion (with accompanying conductivity transition) due to unstable phonons arising from pseudo-Jahn–Teller mode in the 1D titanium chains. Screening compounds in which Ti is substituted by other metals computationally reveal a number of candidates that are predicted to be low in formation energy and have high predicted ionic conductivities. High-throughput experimental and subsequent methodology optimization trials deliver one new compound, Na4SnP2O9 (NSP). X-ray diffraction (XRD), microscopy, and spectroscopy characterization indicate that the room-temperature structure of NSP is similar to the high-temperature, orthorhombic NTP phase but with some small unresolved structural differences. These uncharacterized structural details are speculated to limit the ion conductivity. Temperature-dependent XRD and electrochemical impedance spectroscopy indicate multiple coupled conductivity–structure transitions at a high temperature. We demonstrate the challenges with synthesis development and a priori identification of promising SSE phases as a major bottleneck in new (energy) materials development.

Chemical reactions↗
DOE OSTI2020

Materials Data on Ba3Nb2(P2O9)2 by Materials Project

Ba3Nb2P4O18 crystallizes in the triclinic P-1 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 2.79–3.38 Å. In the second 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 2.81–3.31 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.29 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl3(P2O9)4 by Materials Project

KAl3(P4O17)2O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two KAl3(P4O17)2 sheets oriented in the (0, 0, 1) direction. In each KAl3(P4O17)2 sheet, K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.94–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.91 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.91 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 16–36°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 2.02 Å. In the second O site, O is bonded in a linear geometry to one Al and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K, one Al, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a single-bond geometry to one P and one O atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Mo2(P2O9)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3P4(NO9)2 by Materials Project

Ti3(P2O9)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one Ti3(P2O9)2 framework. In the Ti3(P2O9)2 framework, there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.77–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.77–2.11 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There is three shorter (1.54 Å) and one longer (1.55 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 three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗