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DOE OSTI2020

Materials Data on Li4Mn3NbV2(PO4)6 by Materials Project

Li4NbV2Mn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 2.11–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.83 Å. Nb2+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.19 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra, a faceface with one NbO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.17–2.33 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one MnO6 octahedra. There are a spread of V–O bond distances ranging from 2.17–2.27 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.31 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one VO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.06–2.25 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.08–2.33 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 NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–56°. 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 NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two VO6 octahedra, and corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V3+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Nb2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V3+, one Mn2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, one Nb2+, one V3+, and one P5+ atom to form distorted edge-sharing OLiNbVP trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V2Si(PO6)2 by Materials Project

Li4V2Si(PO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 2.04–2.70 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 2.06–2.69 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and faces with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.34 Å. In the fourth 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 2.11–2.58 Å. In the fifth 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 2.13–2.61 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four PO4 tetrahedra, and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.12 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are three 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 LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnV(P2O7)2 by Materials Project

Li3VMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–78°. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the third Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.08–2.45 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 VO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVP2(HO4)2 by Materials Project

LiVP2(HO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.37–2.86 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.28 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.33 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.48 Å. In the second V3+ site, V3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.46 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.49 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four PO4 tetrahedra and corners with two equivalent PO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of P–O bond distances ranging from 1.37–1.85 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of P–O bond distances ranging from 1.24–1.75 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.50–1.71 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 trigonal pyramids that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of P–O bond distances ranging from 1.40–1.75 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form distorted PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.35–1.90 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.37–1.81 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.09 Å. In the third H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.96 Å) and one longer (1.38 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.51 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.70 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one V3+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one V3+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V2P2(H4O5)3 by Materials Project

Li2V2P2(H4O5)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.15 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.89–2.14 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 VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twenty-four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twentieth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one V3+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one V3+, one P5+, and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one V3+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four H1+ atoms.

36 MATERIALS SCIENCE↗