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DOE OSTI2020

Materials Data on LiVCO4 by Materials Project

LiVCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of V–O bond distances ranging from 1.97–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VPO5 by Materials Project

Li2VPO4O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and faces with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.52 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 1.91–2.69 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 1.98–2.39 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 LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of V–O bond distances ranging from 1.95–2.23 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four PO4 tetrahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of V–O bond distances ranging from 1.94–2.16 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 LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. 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 corners with two LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one V3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2V2O5 by Materials Project

Mg2V2O5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.71 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted corner-sharing MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.38 Å. In the second V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.41 Å. In the third V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.92–2.39 Å. In the fourth V3+ site, V3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two V3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the sixth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OMg2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two V3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form a mixture of corner and edge-sharing OMg2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF3 by Materials Project

Li2VOF3 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and edges with three VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both Li–O bond lengths are 2.19 Å. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.29 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 1.93 Å. There are two shorter (2.34 Å) and two longer (2.58 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.34 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share edges with two equivalent LiO2F4 octahedra and edges with two equivalent VO2F4 octahedra. Both V–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) V–F bond lengths. In the second V3+ site, V3+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, an edgeedge with one LiO2F4 octahedra, and edges with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 1.93 Å. All V–F bond lengths are 2.08 Å. O2- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing OLi2V2 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3V2P2O8F3 by Materials Project

K3V2P2O8F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.66 Å) and two longer (2.75 Å) K–O bond lengths. There are one shorter (2.65 Å) and two longer (2.67 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.65 Å) and two longer (2.99 Å) K–O bond lengths. There are two shorter (2.61 Å) and one longer (3.18 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.68 Å) and two longer (2.87 Å) K–O bond lengths. There are two shorter (2.63 Å) and one longer (2.67 Å) K–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. There are one shorter (2.00 Å) and one longer (2.16 Å) V–F bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3OF11 by Materials Project

Li4V3OF11 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 one O2- and five F1- atoms. The Li–O bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.92–2.34 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, edges with two VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with two equivalent VOF5 octahedra, corners with two VOF6 pentagonal bipyramids, an edgeedge with one LiF6 octahedra, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 1.99–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.48 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–51°. The V–O bond length is 2.09 Å. There are a spread of V–F bond distances ranging from 1.99–2.11 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with two VOF6 pentagonal bipyramids, corners with two equivalent LiF6 pentagonal pyramids, and edges with two VOF6 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–55°. The V–O bond length is 1.92 Å. There are a spread of V–F bond distances ranging from 1.95–2.07 Å. In the third V3+ site, V3+ is bonded to one O2- and six F1- atoms to form distorted VOF6 pentagonal bipyramids that share a cornercorner with one LiF6 octahedra, a cornercorner with one VOF5 octahedra, a cornercorner with one LiF6 pentagonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one VOF5 octahedra, edges with two equivalent VOF6 pentagonal bipyramids, and an edgeedge with one LiF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. The V–O bond length is 1.98 Å. There are a spread of V–F bond distances ranging from 2.00–2.38 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and three V3+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the second F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two FLi2V2 trigonal pyramids, an edgeedge with one FLi3V tetrahedra, and edges with two FLi2V2 trigonal pyramids. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with four FLi2V2 trigonal pyramids and an edgeedge with one FLi3V tetrahedra. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with three FLi3V tetrahedra, corners with two equivalent FLi2V2 trigonal pyramids, and an edgeedge with one FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Nb3V3(CoO8)2 by Materials Project

Li4Nb3V3(CoO8)2 is Hausmannite-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.98 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four NbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.98–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Nb–O bond distances ranging from 1.95–2.05 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Nb–O bond distances ranging from 1.95–2.07 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.09 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, and edges with four NbO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–O bond distances ranging from 2.09–2.26 Å. In the second Co2+ site, Co2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.00–2.46 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form distorted OLiNbVCo trigonal pyramids that share corners with four OLiNbV2 tetrahedra, corners with two OLiV2Co trigonal pyramids, and an edgeedge with one OLiNbVCo trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, two V3+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with two equivalent OLiNbV2 tetrahedra and corners with four OLiNbVCo trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two V3+ atoms to form distorted OLiNbV2 tetrahedra that share corners with four OLiNbVCo trigonal pyramids and an edgeedge with one OLiV2Co trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one V3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form distorted OLiNbVCo trigonal pyramids that share corners with four OLiNbV2 tetrahedra, corners with two OLiNbVCo trigonal pyramids, and an edgeedge with one OLiNbVCo trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two V3+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with two OLiNbVCo tetrahedra, corners with two equivalent OLiV2Co trigonal pyramids, and an edgeedge with one OLiNbV2 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNbVCo tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNbVCo tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one V3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VOF3 by Materials Project

Li2VOF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.03 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.64 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.53 Å. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.54 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.59 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.61 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.05 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.53 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.54 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.02 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.12 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.49 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.89 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.13 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.13 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.12 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.90 Å) and one longer (1.95 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.12 Å. In the sixth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There is one shorter (1.91 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.14 Å. In the seventh V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.91 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.12 Å. In the eighth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four VO2F4 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is one shorter (1.90 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.06–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the twenty-fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVO2 by Materials Project

LiVO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.18 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–O bond lengths are 2.06 Å. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiVS2 by Materials Project

LiVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent VS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–S bond lengths are 2.59 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All V–S bond lengths are 2.45 Å. S2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing SLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3ScV4O12 by Materials Project

Lu3ScV4O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.71 Å. In the second Lu3+ site, Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.15–2.74 Å. In the third Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.73 Å. Sc3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.73 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of V–O bond distances ranging from 1.99–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Lu3+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Lu3+, one Sc3+, and two V3+ atoms. In the fifth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Lu3+, one Sc3+, and two equivalent V3+ atoms to form distorted corner-sharing OLuScV2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Lu3+ and two equivalent V3+ atoms to form distorted corner-sharing OLu2V2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3VP2H2O9 by Materials Project

Li3VP2H2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.88–2.45 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.65 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of V–O bond distances ranging from 2.01–2.05 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 LiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.43 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 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one P5+, and one H1+ atom to form distorted edge-sharing OLi2PH tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent V3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Maternal Broadly Neutralizing Antibodies Can Select for Neutralization-Resistant, Infant-Transmitted/Founder HIV Variants

Each year, >180,000 infants become infected via mother-to-child transmission (MTCT) of HIV despite the availability of effective maternal antiretroviral treatments, underlining the need for a maternal HIV vaccine. We characterized 224 maternal HIV envelope (Env)-specific IgG monoclonal antibodies (MAbs) from seven nontransmitting and transmitting HIV-infected U.S. and Malawian mothers and examined their neutralization activities against nontransmitted autologous circulating viruses and infant-transmitted founder (infant-T/F) viruses. Only a small subset of maternal viruses, 3 of 72 (4%), were weakly neutralized by maternal linear V3 epitope-specific IgG MAbs, whereas 6 out of 6 (100%) infant-T/F viruses were neutralization resistant to these V3-specific IgG MAbs. We also show that maternal-plasma broadly neutralizing antibody (bNAb) responses targeting the V3 glycan supersite in a transmitting woman may have selected for an N332 V3 glycan neutralization-resistant infant-T/F virus. These data have important implications for bNAb-eliciting vaccines and passively administered bNAbs in the setting of MTCT.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2011

New Padded Harness for Self-Acquisition of Resting 12-Lead ECGs

We have developed a dry-electrode harness that permits easy, rapid, and unsupervised self-acquisition of resting 12-lead ECGs without the use of any disposables. Various other advantageous features of the harness include: 1) padded or inflatable cushions at the lateral sides of the torso that function to press the left arm (LA) and right arm (RA) dry electrodes mounted on cushions against sideward (as shown in the Figure below) or downward-rested arms of the subject; 2) sufficient distal placement of the arm electrodes with good abutment and without the need for adhesives, straps, bands, bracelets, or gloves on the arms; 3) padding over the sternum to avoid "tenting" in the V1 through V3 (and V3R, when present) electrode positions; 4) easy-to-don, one-piece design with an adjustable single point of connection and an adjustable shoulder strap; and 5) Lund or "modified Lund" placement of the dry electrodes, the results of which more effectively reproduce results from "standard" 12-lead ECG placements than do results from Mason-Likar lead placements.

Schlegel, T. T.↗
DOE OSTI2020

Materials Data on Na3VF6 by Materials Project

Na3VF6 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 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.76 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.25–2.35 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one V3+ atom. In the third F1- site, F1- is bonded to three Na1+ and one V3+ atom to form distorted corner-sharing FNa3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KV5Se8 by Materials Project

KV5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.57 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.56 Å) and four longer (2.57 Å) V–Se bond lengths. In the second V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. In the third V3+ site, V3+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–Se bond distances ranging from 2.44–2.71 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and four V3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three V3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent V3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2(PO4)3 by Materials Project

Li3V2(PO4)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first 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 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.13 Å) and two longer (2.62 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and faces with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.21–2.27 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 2.24–2.34 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 2.15–2.44 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 six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.07 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There is two shorter (1.52 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 a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. 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 a cornercorner with one LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–48°. 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 corners with two equivalent LiO6 octahedra and corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 31–49°. 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 linear geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one V3+, and one P5+ atom to form distorted corner-sharing OLi2VP trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to 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 Na3V2P2O8F3 by Materials Project

Na3V2(PO4)2F3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.43 Å) and two longer (2.68 Å) Na–O bond lengths. There are two shorter (2.48 Å) and one longer (2.61 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.42 Å) and two longer (2.95 Å) Na–O bond lengths. There are two shorter (2.42 Å) and one longer (2.75 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.44 Å) and two longer (2.51 Å) Na–O bond lengths. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–F bond lengths. V3+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO4F2 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. Both V–F bond lengths are 2.02 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 equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent V3+ atoms.

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