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DOE OSTI2020

Materials Data on Ca(PRh)2 by Materials Project

CaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Ca–Rh bond lengths are 3.16 Å. All Ca–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent P atoms. All Rh–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Rh, and one P atom. The P–P bond length is 2.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)4 by Materials Project

Ca(FeO2)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.35 Å) and two longer (2.39 Å) Ca–O bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of distorted corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the seventh O site, O is bonded to two equivalent Ca and three Fe atoms to form a mixture of corner and edge-sharing OCa2Fe3 trigonal bipyramids. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Ca–O bond distances ranging from 2.36–2.39 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with six NiO6 octahedra and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Ca–O bond distances ranging from 2.35–2.39 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are eight inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.13 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO6 pentagonal pyramids, edges with six NiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ni–O bond distances ranging from 1.88–2.12 Å. In the fifth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.16 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.16 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the eighth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six NiO6 octahedra and edges with two CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.91–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with five OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with five OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, and edges with four OCa2Ni3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, and edges with four OCa2Ni3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four OCa2Ni3 trigonal bipyramids, corners with six OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and an edgeedge with one OCaNi3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form distorted OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with two OCaNi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Ca2+ and three Ni3+ atoms to form OCa2Ni3 trigonal bipyramids that share corners with five OCa2Ni3 trigonal bipyramids, corners with three OCaNi3 trigonal pyramids, edges with four OCa2Ni3 trigonal bipyramids, and edges with four OCaNi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(AgO2)2 by Materials Project

Ca(AgO2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first 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 2.43–2.67 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 2.43–2.66 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 2.43–2.66 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 2.42–2.66 Å. There are eight inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the third Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.08–2.32 Å. In the fourth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.07–2.32 Å. In the fifth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the sixth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the seventh Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.37 Å. In the eighth Ag3+ site, Ag3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing AgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Ag–O bond distances ranging from 2.04–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and three Ag3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ag3 square pyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.01 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.03 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.31–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–61°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.07–2.20 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–62°. There are a spread of Sn–O bond distances ranging from 2.32–2.72 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 trigonal bipyramids that share corners with two equivalent OCa2Sn3 square pyramids, corners with five OCa2Sn2 tetrahedra, edges with three OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with two equivalent OCa2Sn3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to two equivalent Ca2+ and two Sn3+ atoms to form OCa2Sn2 tetrahedra that share corners with five OCa2Sn3 square pyramids, corners with two equivalent OCa2Sn2 tetrahedra, corners with five OCa2Sn3 trigonal bipyramids, an edgeedge with one OCa2Sn3 square pyramid, and an edgeedge with one OCa2Sn3 trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and four Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Sn3+ atoms to form distorted OCa2Sn3 square pyramids that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OCa2Sn3 trigonal bipyramids, edges with two equivalent OCa2Sn3 square pyramids, an edgeedge with one OCa2Sn2 tetrahedra, and edges with three OCa2Sn3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ClO)2 by Materials Project

Ca(ClO)2 crystallizes in the orthorhombic Ccce space group. The structure is one-dimensional and consists of four Ca(ClO)2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a 4-coordinate geometry to four equivalent O atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Ca–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.71 Å. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al10Cr)2 by Materials Project

Ca(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.13 Å) and twelve longer (3.20 Å) Ca–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlCaAl10Cr cuboctahedra, and faces with six equivalent AlCaAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.79 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent Ca and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the third Al site, Al is bonded to one Ca, one Cr, and ten Al atoms to form distorted AlCaAl10Cr cuboctahedra that share corners with fifteen equivalent AlCaAl10Cr cuboctahedra, edges with two equivalent AlCaAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlCaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to six equivalent Ca atoms to form a mixture of edge and corner-sharing CaCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Ca bond lengths are 3.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are six shorter (3.90 Å) and six longer (3.93 Å) Ca–Ca bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent Ca atoms. All Ca–Ca bond lengths are 3.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Tungsten structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. There are four shorter (3.78 Å) and four longer (3.80 Å) Ca–Ca bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of corner, edge, and face-sharing CaCa12 cuboctahedra. There are eight shorter (3.87 Å) and four longer (3.94 Å) Ca–Ca bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to eleven equivalent Ca atoms. There are a spread of Ca–Ca bond distances ranging from 3.58–4.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Indium structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of distorted face, edge, and corner-sharing CaCa12 cuboctahedra. There are eight shorter (3.81 Å) and four longer (4.17 Å) Ca–Ca bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Magnesium structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of face, edge, and corner-sharing CaCa12 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.87–3.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca is bonded to seven equivalent Ca atoms to form a mixture of distorted edge and corner-sharing CaCa7 pentagonal bipyramids. There are a spread of Ca–Ca bond distances ranging from 3.55–3.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca by Materials Project

Ca is Protactinium structured and crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca is bonded in a distorted q6 geometry to ten equivalent Ca atoms. There are a spread of Ca–Ca bond distances ranging from 3.74–4.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Preventing Electrolyte Decomposition on a Ca Metal Electrode Interface Using an Artificial Solid‐Electrolyte Interphase

Abstract Calcium ion batteries are gaining attention as alternatives to lithium‐ion technology because they offer comparable properties at reduced cost and improved safety. However, progress has been limited because of the inability to efficiently and reversibly plate and strip Ca metal anodes in organic electrolytes. Moreover, the inorganic components of the solid‐electrolyte interphase (SEI) that form via decomposition of the electrolyte often do not allow for the diffusion of Ca ions. In this work, an approach combining density functional theory and ab initio molecular dynamics (AIMD) simulations is utilized to show that the use of a preformed artificial SEI layer of amorphous can potentially prevent electrolyte decomposition. First, Ca is shown to be able to intercalate into an amorphous layer (up to Ca 1.5 Al 2 O 3 ) and diffuse through on a reasonable time scale. Through calculation of the density of states, the system is found to remain insulating up to the equilibrium stoichiometry. Finally, AIMD simulations with a realistic organic electrolyte environment are used to show that this calcinated layer completely prevents the decomposition of solvent molecules. This approach can provide a route to efficient rechargeable Ca ion batteries, paving the way for cheap large‐scale energy storage.

Young, Joshua↗