Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sb5(PO4)6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

33 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSn3Sb(PO4)6 by Materials Project

LiSn3Sb(PO4)6 crystallizes in the triclinic P1 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 2.22–2.38 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.04 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.08 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–1.99 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 SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–46°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. 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 a cornercorner with one SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–47°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2Sb2(PO4)6 by Materials Project

MnAl2Sb2(PO4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.28–2.33 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–1.97 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 AlO6 octahedra and corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb2PO8 by Materials Project

CsSb2PO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.24 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 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 four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Sb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Cs1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Fe3Sb(PO4)6 by Materials Project

Mn2Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.37 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.93 Å) and three longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.10 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.09 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (2.03 Å) Sb–O bond length. There are two 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 SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi3Sb(PO4)6 by Materials Project

LiTi3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.38 Å) and three longer (2.47 Å) Li–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.99 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.97 Å) Ti–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Sb–O bond length. There are two 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 SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight 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 3-coordinate geometry to one Li1+, 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 one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 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 one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbPCO7 by Materials Project

KCSbPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.09 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.35 Å) C–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbPCO7 by Materials Project

NaCSbPO7 crystallizes in the monoclinic P2_1 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 2.21–2.70 Å. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.35 Å) C–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.08–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Sb5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sb(PO4)6 by Materials Project

Mn3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+4.33+ sites. In the first Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.94 Å) Mn–O bond length. In the second Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.92 Å) Mn–O bond length. In the third Mn+4.33+ site, Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Mn–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.96 Å) and three longer (1.97 Å) Sb–O bond length. There are two 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 SbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Sb3(PO7)2 by Materials Project

Na3Sb3(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra and edges with six SbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.68 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.96–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sb5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Ni3Sb(PO4)6 by Materials Project

Fe2Ni3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NiO6 octahedra, and a faceface with one SbO6 octahedra. There are three shorter (1.99 Å) and three longer (2.25 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and faces with two NiO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Fe–O bond lengths. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.95 Å) and three longer (2.14 Å) Ni–O bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.00 Å) and three longer (2.13 Å) Ni–O bond lengths. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (1.97 Å) and three longer (2.09 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one FeO6 octahedra. There is three shorter (1.95 Å) and three longer (2.04 Å) Sb–O bond length. There are two 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 SbO6 octahedra, corners with two FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Sb5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Ni+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ni3Sb(PO4)6 by Materials Project

Li6Ni3Sb(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.69 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.99–2.08 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.15 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.03 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 SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni+2.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ni+2.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sb5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ni+2.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Sb(PO4)4 by Materials Project

Cu3Sb(PO4)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.47 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.11 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 a cornercorner with one SbO6 octahedra, corners with three CuO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra, a cornercorner with one SbO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. 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 120 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu+2.33+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu+2.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu+2.33+, one Sb5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Fe3Sb(PO4)6 by Materials Project

Sr2Fe3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.67 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.60 Å) Sr–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.06 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.05 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.02 Å) Sb–O bond length. There are two 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 SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Sb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3P8O29 by Materials Project

Li3Sb3P8O29 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.01 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. There are twenty-nine 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 2-coordinate geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and 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 distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2PS2O13 by Materials Project

Sb2PS2O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.48 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 square pyramids that share a cornercorner with one PO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.44 Å. P4+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO5 square pyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent SbO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+, one S6+, and one O2- atom. The O–O bond length is 3.04 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.89–3.25 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+, one P4+, and one O2- atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ and two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sb5+ and one P4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+, one S6+, and one O2- atom.

36 MATERIALS SCIENCE↗