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DOE OSTI2020

Materials Data on LiSn(PO3)3 by Materials Project

LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–O bond length. Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.49 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 corners with two PO4 tetrahedra and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.65 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent SnO4 trigonal pyramids. There is two shorter (1.51 Å) and two longer (1.59 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8SnO6 by Materials Project

Na8SnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with six equivalent NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with three equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with eight NaO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.61 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, corners with six equivalent NaO4 trigonal pyramids, and edges with three equivalent NaO4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.45 Å) Na–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three equivalent NaO4 trigonal pyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Sn4+ atom to form ONa4Sn trigonal bipyramids that share corners with two equivalent ONa7 pentagonal bipyramids, corners with six equivalent ONa4Sn trigonal bipyramids, and edges with two equivalent ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three equivalent ONa4Sn trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three equivalent ONa4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(PO3)2 by Materials Project

SnOP2O5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.29–2.40 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 corners with two equivalent SnO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8SnO6 by Materials Project

Rb8SnO6 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with ten RbO4 tetrahedra, and edges with five RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.17 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with fourteen RbO4 tetrahedra, an edgeedge with one SnO4 tetrahedra, and edges with three equivalent RbO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.85–2.99 Å. In the third Rb1+ site, Rb1+ is bonded to four O2- atoms to form RbO4 tetrahedra that share corners with three equivalent SnO4 tetrahedra, corners with nine RbO4 tetrahedra, and edges with three equivalent RbO4 tetrahedra. There are three shorter (2.92 Å) and one longer (2.95 Å) Rb–O bond lengths. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with twelve RbO4 tetrahedra and edges with three equivalent RbO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.04 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Rb1+ and one Sn4+ atom to form distorted ORb4Sn trigonal bipyramids that share corners with two equivalent ORb7 pentagonal bipyramids, corners with six equivalent ORb4Sn trigonal bipyramids, and edges with two equivalent ORb7 pentagonal bipyramids. In the second O2- site, O2- is bonded to seven Rb1+ atoms to form distorted ORb7 pentagonal bipyramids that share corners with three equivalent ORb4Sn trigonal bipyramids, edges with three equivalent ORb7 pentagonal bipyramids, and edges with three equivalent ORb4Sn trigonal bipyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn(BO3)2 by Materials Project

Li3Sn(BO3)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 to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted corner-sharing OLi2SnB tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom. In the third O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted OLi3B tetrahedra that share corners with five OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one B3+, and one Sn3+ atom to form distorted OLi2SnB tetrahedra that share corners with six OLi2SnB tetrahedra and an edgeedge with one OLi3B tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one B3+ atom to form a mixture of distorted edge and corner-sharing OLi3B tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one B3+, and one Sn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3P2(NO5)2 by Materials Project

Sn3P2O9N2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four hydroxylamine, o-amino- molecules and two Sn3P2O9 sheets oriented in the (0, 1, 0) direction. In each Sn3P2O9 sheet, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with three PO4 tetrahedra and edges with two equivalent SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 2.21–2.38 Å. In the second Sn4+ site, Sn4+ is bonded to five O2- atoms to form distorted SnO5 trigonal bipyramids that share corners with four PO4 tetrahedra, corners with two equivalent SnO5 trigonal bipyramids, an edgeedge with one SnO5 trigonal bipyramid, and an edgeedge with one SnO4 trigonal pyramid. There are a spread of Sn–O bond distances ranging from 2.04–2.36 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 SnO5 trigonal bipyramids and a cornercorner with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO5 trigonal bipyramids and corners with two equivalent SnO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPO4 by Materials Project

LiSnPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Sn2+ is bonded to four equivalent O2- atoms to form distorted SnO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.45 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SnO4 tetrahedra. All P–O bond lengths are 1.56 Å. O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSnPO4 by Materials Project

LiSnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.35–2.53 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn4P4O15 by Materials Project

Li2Sn4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.99 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.77 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.67 Å. In the third Sn2+ site, Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.47–2.79 Å. In the fourth Sn2+ site, Sn2+ 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 2.40–2.70 Å. In the fifth Sn2+ site, Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.54 Å) Sn–O bond lengths. In the sixth Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.47–2.74 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 two SnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–73°. There are a spread of P–O bond distances ranging from 1.53–1.66 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and a cornercorner with one SnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. 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 a cornercorner with one SnO6 octahedra, a cornercorner with one SnO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(PO3)2 by Materials Project

SnOP2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.26–2.47 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 SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5P6O25 by Materials Project

Sn5P6O25 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. 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 equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one SnO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.90 Å) and three longer (1.97 Å) Sn–O bond length. In the third Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sn–O bond lengths are 2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees 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 linear geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3SnO8 by Materials Project

Li2Mn3SnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (1.98 Å) and three longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Li–O bond lengths. Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.17 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.00 Å) and one longer (2.01 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.33+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Sn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mn+3.33+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrSnO4 by Materials Project

LiCrSnO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.97 Å) and two longer (2.01 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3SnO8 by Materials Project

Li2V3SnO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are three shorter (2.01 Å) and one longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent VO6 octahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.14 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.00 Å) and one longer (2.03 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent V4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent V4+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent V4+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OV3Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3SnO8 by Materials Project

Li2Ti3SnO8 is Hausmannite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent TiO6 octahedra. There are three shorter (2.22 Å) and three longer (2.36 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are one shorter (2.05 Å) and three longer (2.16 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. Sn2+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–76°. There are one shorter (2.14 Å) and three longer (2.23 Å) Sn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Sn trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing OTi3Sn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSn3P3O13 by Materials Project

CaSn3P3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are three inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to five O2- atoms to form SnO5 trigonal bipyramids that share corners with two equivalent SnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.02–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.19–2.34 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent SnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.25 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 SnO5 trigonal bipyramid and corners with three equivalent SnO4 trigonal pyramids. There is three shorter (1.54 Å) and one longer (1.61 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 SnO6 octahedra, corners with two equivalent SnO5 trigonal bipyramids, and a cornercorner with one SnO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and a cornercorner with one SnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnSnO4 by Materials Project

LiMnSnO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.99 Å) and two longer (2.00 Å) Sn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3SnO8 by Materials Project

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. Sn is bonded to four O atoms to form SnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) Sn–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. There is one shorter (1.91 Å) and one longer (1.97 Å) O–Fe bond length. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three equivalent Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the fifth O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two equivalent OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two equivalent OLiFe2Sn trigonal pyramids. There are one shorter (2.05 Å) and one longer (2.10 Å) O–Fe bond lengths. In the sixth O site, O is bonded to three equivalent Fe and one Sn atom to form a mixture of distorted edge and corner-sharing OFe3Sn tetrahedra. In the seventh O site, O is bonded to one Li, two equivalent Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share a cornercorner with one OFe3Sn tetrahedra, corners with two OLiFe2Sn trigonal pyramids, an edgeedge with one OFe3Sn tetrahedra, and edges with two OLiFe2Sn trigonal pyramids.

36 MATERIALS SCIENCE↗