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DOE OSTI2020

Materials Data on Li2Mn3(BO3)3 by Materials Project

Li2Mn3(BO3)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 four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are six inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.05–2.30 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.11 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.06–2.27 Å. In the fifth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.25 Å. In the sixth Mn+2.33+ site, Mn+2.33+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.31 Å. There are six 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 1.35–1.42 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 1.37–1.42 Å. In the third 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 1.37–1.41 Å. In the fourth 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 1.35–1.44 Å. In the fifth 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 1.37–1.41 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+2.33+, and one B3+ atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.33+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.33+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.33+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.33+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mn+2.33+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.33+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V4(PO4)6 by Materials Project

Li5V4(PO4)6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five 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 2.00–2.50 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 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 1.90–2.43 Å. In the fifth 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 1.95–2.54 Å. There are four inequivalent V+3.25+ sites. In the first V+3.25+ site, V+3.25+ 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 1.91–2.03 Å. In the second V+3.25+ site, V+3.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.95–2.13 Å. In the third V+3.25+ site, V+3.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.95–2.11 Å. In the fourth V+3.25+ site, V+3.25+ 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 1.94–2.14 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 corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–43°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–41°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V+3.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.25+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.25+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one V+3.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V+3.25+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one V+3.25+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one V+3.25+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.25+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.25+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one V+3.25+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.25+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.25+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V+3.25+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one V+3.25+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2(ReSe2)3 by Materials Project

Cu2(ReSe2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.67 Å. In the second Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.65 Å. In the third Re+3.33+ site, Re+3.33+ is bonded to five Se2- atoms to form edge-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.58 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Cu–Se bond lengths are 2.31 Å. In the second Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.32–3.09 Å. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four Se2- atoms. There are two shorter (2.49 Å) and two longer (3.12 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.33+ atoms. In the second Se2- site, Se2- is bonded to two Re+3.33+ and two Cu1+ atoms to form corner-sharing SeCu2Re2 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+3.33+ and one Cu1+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+3.33+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Re+3.33+ and one Cu1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Re+3.33+ and two Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12Fe3S20 by Materials Project

Cr12Fe3S20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Cr+2.83+ sites. In the first Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with twelve CrS6 octahedra, edges with two FeS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.36–2.40 Å. In the second Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with five FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–S bond distances ranging from 2.28–2.48 Å. In the third Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with three FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.26–2.46 Å. In the fourth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.46 Å. In the fifth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS6 octahedra, corners with three FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Cr–S bond distances ranging from 2.27–2.47 Å. In the sixth Cr+2.83+ site, Cr+2.83+ is bonded to six S2- atoms to form distorted CrS6 octahedra that share a cornercorner with one CrS6 octahedra, corners with five FeS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–S bond distances ranging from 2.25–2.49 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve CrS6 octahedra, an edgeedge with one CrS6 octahedra, an edgeedge with one FeS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–S bond distances ranging from 2.27–2.49 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent CrS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are two shorter (2.29 Å) and four longer (2.36 Å) Fe–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.83+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Cr+2.83+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.83+ and one Fe2+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.83+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.83+ and one Fe2+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Cr+2.83+ and one Fe2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Cr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te16(Mo3Ru)3 by Materials Project

Te16(Mo3Ru)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mo+2.89+ sites. In the first Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the second Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.84 Å. In the third Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.76–2.88 Å. In the fourth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with four MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.85 Å. In the fifth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.88 Å. In the sixth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.84 Å. In the seventh Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.73–2.86 Å. In the eighth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share corners with two MoTe5 square pyramids, corners with two RuTe5 square pyramids, edges with two RuTe5 square pyramids, and edges with three MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.71–2.88 Å. In the ninth Mo+2.89+ site, Mo+2.89+ is bonded to five Te2- atoms to form MoTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.72–2.88 Å. There are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.66–2.83 Å. In the second Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share corners with four MoTe5 square pyramids and edges with five MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.68–2.81 Å. In the third Ru2+ site, Ru2+ is bonded to five Te2- atoms to form RuTe5 square pyramids that share a cornercorner with one RuTe5 square pyramid, corners with three MoTe5 square pyramids, an edgeedge with one RuTe5 square pyramid, and edges with four MoTe5 square pyramids. There are a spread of Ru–Te bond distances ranging from 2.65–2.82 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Mo+2.89+ and two Ru2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two Mo+2.89+ and one Ru2+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Mo+2.89+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Mo+2.89+ and two Ru2+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the seventh Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+2.89+ and one Ru2+ atom. In the eighth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms. In the ninth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the eleventh Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the twelfth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Mo+2.89+ and two Ru2+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Mo+2.89+ and one Ru2+ atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to four Mo+2.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe26O41 by Materials Project

Ba3Fe26O41 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, edges with three FeO6 octahedra, edges with three equivalent FeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, faces with six FeO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Ba–O bond distances ranging from 2.81–3.27 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.02 Å. There are eleven inequivalent Fe+2.92+ sites. In the first Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine FeO6 octahedra, edges with three equivalent BaO12 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–62°. There is three shorter (1.90 Å) and one longer (1.96 Å) Fe–O bond length. In the third Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six FeO6 octahedra, corners with three equivalent FeO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.09 Å) and three longer (2.28 Å) Fe–O bond lengths. In the fourth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the fifth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four FeO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the sixth Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Fe–O bond lengths. In the eighth Fe+2.92+ site, Fe+2.92+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. In the ninth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one BaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the tenth Fe+2.92+ site, Fe+2.92+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.03 Å) and three longer (2.11 Å) Fe–O bond lengths. In the eleventh Fe+2.92+ site, Fe+2.92+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are three shorter (1.91 Å) and two longer (2.32 Å) Fe–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to four Fe+2.92+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. Both O–Fe bond lengths are 2.14 Å. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.92+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Fe+2.92+ atoms. Both O–Fe bond lengths are 1.96 Å. In the twelfth O2- site, O2- is bonded to four Fe+2.92+ atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.92+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Fe+2.92+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Fe+2.92+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and three Fe+2.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe8(BO3)8 by Materials Project

Li3Fe8(BO3)8 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 to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are eight inequivalent Fe+2.62+ sites. In the first Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the third Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.15 Å. In the fourth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the fifth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. In the sixth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the seventh Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the eighth Fe+2.62+ site, Fe+2.62+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.15 Å. There are eight 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 1.35–1.44 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. In the third 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 1.36–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. In the fifth 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 1.37–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventh 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 1.36–1.40 Å. In the eighth 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 1.37–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.62+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.62+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.62+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.62+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.62+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ni2P(CO4)4 by Materials Project

Na5Ni2P(CO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–86°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with five NaO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with five NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Co3(SiO4)4 by Materials Project

Ca5Co3(SiO4)4 is Ilmenite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–71°. There are a spread of Ca–O bond distances ranging from 2.31–2.36 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four CoO6 octahedra, corners with four SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six CaO6 octahedra, corners with four SiO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Ca–O bond distances ranging from 2.32–2.49 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 2.16–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Co–O bond distances ranging from 2.11–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Co–O bond distances ranging from 2.12–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five CaO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CoO6 octahedra, corners with four CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+, one Co2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Mo15Se19 by Materials Project

Mo15Sn3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the second Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the third Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.53–2.75 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one SnSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mo–Se bond distances ranging from 2.53–2.73 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one SnSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.61–2.75 Å. In the seventh Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.61 Å. In the eighth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the ninth Mo2+ site, Mo2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.59–2.69 Å. There are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.75–3.21 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six Se2- atoms to form distorted SnSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Sn–Se bond distances ranging from 2.77–3.01 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo2+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo2+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo2+ and one Sn+2.67+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo2+ and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2VO6 by Materials Project

K2VO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.09 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–2.98 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.65–2.73 Å. In the second V site, V is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of V–O bond distances ranging from 1.67–2.72 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K, two V, and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three K and one V atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one V, and one O atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four K atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two equivalent K and two V atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to three K, two V, and one O atom. The O–O bond length is 1.47 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one V, and one O atom. The O–O bond length is 1.43 Å. In the eleventh O site, O is bonded in a single-bond geometry to two K and one V atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three K, one V, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Bi8Se13 by Materials Project

K2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.30–3.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.88 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted BiSe5 square pyramids that share corners with four BiSe6 octahedra, an edgeedge with one BiSe6 octahedra, and edges with two equivalent BiSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–89°. There are a spread of Bi–Se bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Bi–Se bond distances ranging from 2.87–3.12 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, edges with nine BiSe6 octahedra, and an edgeedge with one BiSe5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.24 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.24 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.85–3.14 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.79–3.31 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.87–3.50 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four K1+ and one Bi3+ atom to form distorted SeK4Bi square pyramids that share corners with two equivalent SeK2Bi3 square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with two equivalent SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the second Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeK4Bi square pyramids, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four SeKBi5 octahedra, edges with three SeK4Bi square pyramids, and an edgeedge with one SeK2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the third Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeKBi5 octahedra, a cornercorner with one SeK2Bi3 square pyramid, edges with seven SeKBi5 octahedra, and edges with two equivalent SeK2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth Se2- site, Se2- is bonded to two equivalent K1+ and three Bi3+ atoms to form distorted SeK2Bi3 trigonal bipyramids that share corners with four SeBi6 octahedra, corners with four SeK4Bi square pyramids, an edgeedge with one SeBi6 octahedra, edges with two SeK4Bi square pyramids, and edges with two equivalent SeK2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Bi3+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, and an edgeedge with one SeK2Bi3 trigonal bipyramid. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one K1+ and five Bi3+ atoms to form SeKBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with two equivalent SeK2Bi3 trigonal bipyramids, edges with five SeKBi5 octahedra, and edges with four SeK4Bi square pyramids. The corner-sharing octahedral tilt angles are 5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa3MnO12 by Materials Project

SrLa3MnO12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.84 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.76 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.75 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, and faces with three equivalent MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.84 Å. Mn is bonded to six O atoms to form MnO6 octahedra that share faces with three equivalent SrO12 cuboctahedra and faces with five LaO12 cuboctahedra. There is three shorter (1.83 Å) and three longer (1.94 Å) Mn–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two La, and one Mn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to four La atoms. In the third O site, O is bonded in a 1-coordinate geometry to one Sr, three La, and one Mn atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Sr and three La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(PO4)3 by Materials Project

Li3Mn2(PO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six 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 1.94–2.71 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.85 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 1.90–2.66 Å. In the fifth 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 1.96–2.68 Å. In the sixth 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 1.90–2.57 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.37 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.35 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.09 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.09 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 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 corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti11O26 by Materials Project

Ba4Ti11O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. There are eleven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Ti–O bond distances ranging from 1.74–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 1.93–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.79–2.28 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ti–O bond distances ranging from 1.80–2.29 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Ti–O bond distances ranging from 1.71–2.23 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Ti–O bond distances ranging from 1.84–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.31 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a linear geometry to four Ba2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ni2P2(CO7)2 by Materials Project

Na3Ni2P2(CO7)2 crystallizes in the monoclinic Pc 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 seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.97 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.07 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+3.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+3.50+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc 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 seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.93 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.99 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Mn2P2(CO7)2 by Materials Project

Na3Mn2P2(CO7)2 crystallizes in the monoclinic Pc 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 seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗