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DOE OSTI2020

Materials Data on Mo2RuSe4 by Materials Project

Mo2RuSe4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the second Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two RuSe5 square pyramids, edges with two equivalent RuSe5 square pyramids, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.69 Å. In the third Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.65 Å. In the fourth Mo3+ site, Mo3+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with two equivalent MoSe5 square pyramids, and edges with three RuSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.66 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.49–2.67 Å. In the second Ru2+ site, Ru2+ is bonded to five Se2- atoms to form RuSe5 square pyramids that share corners with two MoSe5 square pyramids, corners with two equivalent RuSe5 square pyramids, and edges with five MoSe5 square pyramids. There are a spread of Ru–Se bond distances ranging from 2.50–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mo3+ and one Ru2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo3+ and one Ru2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo3+ and two Ru2+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo3+ and one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Nb2O9 by Materials Project

Sr4Nb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Sr–O bond distances ranging from 2.44–2.68 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.83 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.18 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share corners with three equivalent NbO6 octahedra and corners with three equivalent NbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–25°. There are a spread of Sr–O bond distances ranging from 2.41–2.56 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.99 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent SrO7 pentagonal bipyramids and corners with three equivalent SrO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 1.98–2.14 Å. In the second Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.26 Å. In the third Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with three equivalent SrO6 pentagonal pyramids and a cornercorner with one NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.86–2.37 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.84–1.92 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Nb5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Si2CO11 by Materials Project

Ca5(SiO4)2(CO3) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.53 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.78 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to four Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Si6S6(ClO24)2 by Materials Project

Ca19Si6S6(O24Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are four shorter (2.37 Å) and one longer (2.44 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.46 Å. Both Ca–Cl bond lengths are 3.26 Å. In the third Ca site, Ca is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to four O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.74 Å. Both Ca–Cl bond lengths are 3.28 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. In the sixth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.83 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. The Ca–Cl bond length is 2.96 Å. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.98 Å. Both Ca–Cl bond lengths are 3.19 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.25–2.97 Å. The Ca–Cl bond length is 2.94 Å. In the twelfth Ca site, Ca is bonded in a 3-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.27–2.93 Å. The Ca–Cl bond length is 3.01 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO5 trigonal bipyramid. There is three shorter (1.48 Å) and one longer (1.52 Å) S–O bond length. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the fifth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si trigonal pyramids that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 28°. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share a cornercorner with one ClCa6 octahedra, a cornercorner with one OCa3Si trigonal pyramid, and an edgeedge with one OCa3Si trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the ninth O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the tenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ca and one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Ca and one S atom. In the eighteenth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Si atom. In the nineteenth O site, O is bonded to three Ca and one Si atom to form distorted OCa3Si tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3S tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the twentieth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-third O site, O is bonded to three Ca and one S atom to form distorted OCa3S tetrahedra that share corners with two equivalent ClCa6 octahedra and an edgeedge with one OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 41°. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca and one S atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to two Ca and one S atom. Cl is bonded to six Ca atoms to form distorted ClCa6 octahedra that share corners with three OCa3Si tetrahedra, a cornercorner with one OCa3Si trigonal pyramid, and a faceface with one ClCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Si2HO9F by Materials Project

Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.69 Å. The Ca–F bond length is 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. The Ca–F bond length is 2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.32 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. The Ca–F bond length is 2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Si–H bond length is 1.54 Å. There are a spread of Si–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg3Si4O11F by Materials Project

NaMg3Si4O11F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. The Na–F bond length is 2.30 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. There are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.70 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.45 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.91–2.04 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent SiO4F trigonal bipyramids, an edgeedge with one MgO6 octahedra, and edges with three SiO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.35 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Mg–O bond distances ranging from 1.99–2.56 Å. The Mg–F bond length is 1.94 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- and one F1- atom to form MgO4F trigonal bipyramids that share corners with three SiO4 tetrahedra and corners with two SiO4F trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.90–2.13 Å. The Mg–F bond length is 1.99 Å. There are eight 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 MgO4F trigonal bipyramid and corners with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- and one F1- atom to form SiO4F trigonal bipyramids that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO4F trigonal bipyramid, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Si–O bond distances ranging from 1.59–1.83 Å. The Si–F bond length is 1.72 Å. In the third Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO4F trigonal bipyramids, and edges with two equivalent MgO6 octahedra. There are a spread of Si–O bond distances ranging from 1.68–2.11 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two SiO5 trigonal bipyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SiO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. In the fifth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.56–1.66 Å. The Si–F bond length is 1.71 Å. In the sixth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share a cornercorner with one MgO4F trigonal bipyramid and edges with two SiO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.60–1.82 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and corners with two equivalent MgO4F trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.56–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO3F tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.67–1.87 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Mg2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and two equivalent Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Si4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Mg2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PHO4 by Materials Project

Na2HPO4 crystallizes in the monoclinic P2_1/c 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 NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3ZrHS(OF)5 by Materials Project

K3ZrHS(OF)5 crystallizes in the orthorhombic Cmc2_1 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 two O and six F atoms. There are one shorter (2.77 Å) and one longer (2.80 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.72–2.92 Å. In the second K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.84–2.95 Å. There are two shorter (2.86 Å) and one longer (3.03 Å) K–F bond lengths. In the third K site, K is bonded in a 11-coordinate geometry to one H, five O, and five F atoms. The K–H bond length is 2.88 Å. There are a spread of K–O bond distances ranging from 2.95–3.10 Å. There are a spread of K–F bond distances ranging from 2.78–3.21 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to five O and three F atoms. There are a spread of K–O bond distances ranging from 2.81–2.95 Å. There are one shorter (2.58 Å) and two longer (3.07 Å) K–F bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.05–2.27 Å. H is bonded in a distorted single-bond geometry to one K, one O, and one F atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.52 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K, one Zr, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K, one Zr, and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the seventh O site, O is bonded in a water-like geometry to three K and two equivalent H atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three K atoms. There are eight inequivalent F sites. In the first F site, F is bonded in a distorted tetrahedral geometry to two equivalent K and two Zr atoms. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Zr atoms. In the third F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom. In the fifth F site, F is bonded in a 5-coordinate geometry to four K and one Zr atom. In the sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to three K and one Zr atom. In the seventh F site, F is bonded in a 2-coordinate geometry to two K, one Zr, and one H atom. In the eighth F site, F is bonded in a distorted single-bond geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Al11Si3Cl5O32 by Materials Project

Ca12Al11Si3O32Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. The Ca–Cl bond length is 2.77 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.51 Å. The Ca–Cl bond length is 2.81 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with four CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.53 Å. The Ca–Cl bond length is 2.81 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.57 Å. The Ca–Cl bond length is 2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.56 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. The Ca–Cl bond length is 2.76 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.55 Å. The Ca–Cl bond length is 2.75 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one Cl1- atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, edges with three CaClO6 pentagonal bipyramids, and edges with three AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.64 Å. The Ca–Cl bond length is 2.80 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.78 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is three shorter (1.75 Å) and one longer (1.80 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four CaClO6 pentagonal bipyramids, corners with four AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. All Al–O bond lengths are 1.77 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with three CaClO6 pentagonal bipyramids. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There is one shorter (1.61 Å) and three longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids, corners with three AlO4 tetrahedra, and edges with two CaClO6 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted corner-sharing OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra and corners with four OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with two OCa3Al tetrahedra and a cornercorner with one OCa2Al2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with two OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5P3H2O11 by Materials Project

Na5P3H2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.85 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.65 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.44 Å. There are a spread of Na–O bond distances ranging from 2.30–2.74 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 three NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–71°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. The H–H bond length is 0.75 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCu5(PO4)2 by Materials Project

LiCu5(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six CuO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.50 Å. In the second Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.07–2.22 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the fourth Cu1+ site, Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with four CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.06–2.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, corners with four PO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 2.08–2.20 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 LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six CuO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the second O2- site, O2- is bonded to three Cu1+ and one P5+ atom to form distorted corner-sharing OCu3P tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cu1+, and one P5+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cu1+, and one P5+ atom to form distorted corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cu1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GeO5 by Materials Project

Ba3GeO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, faces with two BaO6 octahedra, and faces with two BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.70–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.95 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share a cornercorner with one BaO6 octahedra, corners with two equivalent BaO6 pentagonal pyramids, corners with four GeO4 tetrahedra, faces with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ba–O bond distances ranging from 2.70–2.79 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two equivalent BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two equivalent BaO6 octahedra, and faces with two equivalent BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.66–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.93 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one BaO6 pentagonal pyramid, corners with four GeO4 tetrahedra, edges with two BaO6 octahedra, and faces with two BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 81°. There are a spread of Ba–O bond distances ranging from 2.65–2.93 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six BaO6 octahedra and corners with three BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three BaO6 octahedra and corners with six BaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–57°. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three BaO6 octahedra and corners with three BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 59°. There is three shorter (1.79 Å) and one longer (1.80 Å) Ge–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of corner and face-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded to three Ba2+ and one Ge4+ atom to form distorted corner-sharing OBa3Ge tetrahedra. The corner-sharing octahedra tilt angles range from 11–65°. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, corners with three equivalent OBa3Ge tetrahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eleventh O2- site, O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with three equivalent OBa3Ge tetrahedra and faces with two OBa6 octahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu7(PO4)6 by Materials Project

Li4Cu7(PO4)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.29 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.82 Å. In the third 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 1.94–2.66 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four CuO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Cu–O bond distances ranging from 1.96–2.17 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.05 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Cu–O bond distances ranging from 1.95–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. 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 three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and an edgeedge with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2P tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two Cu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiCu2P tetrahedra. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi3O5 by Materials Project

LiBi3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.51 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7VGeO8 by Materials Project

Li7VGeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three VO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three GeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, corners with three GeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.94 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. In the twelfth 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 1.88–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with eleven LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eleven LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge trigonal pyramids that share corners with six OLi3Ge tetrahedra and edges with two OLi3V tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with six OLi3V tetrahedra and corners with two equivalent OLi3Ge trigonal pyramids. In the third O2- site, O2- is bonded to three Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing OLi3V tetrahedra. In the fourth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form a mixture of distorted edge and corner-sharing OLi3V tetrahedra. In the fifth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form distorted OLi3V tetrahedra that share corners with seven OLi3V tetrahedra, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3Ge trigonal pyramid. In the sixth O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with seven OLi3V tetrahedra, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3Ge trigonal pyramid. In the seventh O2- site, O2- is bonded to three Li1+ and one V5+ atom to form OLi3V tetrahedra that share corners with six OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with two equivalent OLi3Ge trigonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge trigonal pyramids that share corners with four OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and edges with two OLi3V tetrahedra. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form corner-sharing OLi4Ge trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form distorted OLi3Ge tetrahedra that share corners with two OLi3V tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with two equivalent OLi3Ge trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7W5O16 by Materials Project

Li7W5O16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with five WO6 octahedra, an edgeedge with one WO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO6 octahedra, corners with four WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 61–72°. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with five WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four WO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one WO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of W–O bond distances ranging from 1.82–2.21 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of W–O bond distances ranging from 1.88–2.24 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.80–2.18 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of W–O bond distances ranging from 1.96–2.12 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with three WO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the fourth O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one W5+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form distorted corner-sharing OLi2W2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one W5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three W5+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+ and two W5+ atoms to form a mixture of distorted edge and corner-sharing OLi2W2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three W5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two W5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni4P2O9 by Materials Project

Ni4P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share corners with four NiO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, corners with two PO4 tetrahedra, an edgeedge with one NiO6 pentagonal pyramid, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–79°. There are a spread of Ni–O bond distances ranging from 1.92–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 pentagonal pyramids, corners with three PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, an edgeedge with one NiO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with three NiO6 octahedra, and an edgeedge with one NiO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 2.03–2.18 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share corners with two equivalent NiO6 octahedra, corners with three PO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.25 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 NiO6 octahedra, a cornercorner with one NiO6 pentagonal pyramid, a cornercorner with one NiO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one NiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, corners with two equivalent NiO6 pentagonal pyramids, a cornercorner with one NiO5 trigonal bipyramid, and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Ni2+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6V2O7 by Materials Project

Na6V2O7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.70 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with three VO4 tetrahedra and an edgeedge with one VO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–3.00 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.09 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.42 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.78–1.87 Å. In the second V4+ site, V4+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.78–1.90 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one V4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one V4+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V4+ atom.

36 MATERIALS SCIENCE↗