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Materials Data on Ca14MnP11 by Materials Project

Ca14MnP11 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are fifteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with two equivalent CaP5 trigonal bipyramids, and faces with two equivalent CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of Ca–P bond distances ranging from 2.85–3.18 Å. In the second Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form distorted CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two CaP5 trigonal bipyramids, edges with two CaP6 octahedra, edges with two equivalent CaP5 trigonal bipyramids, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ca–P bond distances ranging from 2.85–3.06 Å. In the third Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with four CaP5 trigonal bipyramids, edges with two CaP6 octahedra, an edgeedge with one CaP5 trigonal bipyramid, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ca–P bond distances ranging from 2.94–3.07 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.44 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.44 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.86–3.50 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.91–3.40 Å. In the eighth Ca2+ site, Ca2+ is bonded to five P+2.73- atoms to form distorted CaP5 trigonal bipyramids that share corners with five CaP6 octahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with four CaP6 octahedra, an edgeedge with one MnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 36–67°. There are a spread of Ca–P bond distances ranging from 2.90–3.04 Å. In the ninth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, a cornercorner with one CaP5 trigonal bipyramid, an edgeedge with one CaP5 trigonal bipyramid, faces with two CaP6 octahedra, and a faceface with one CaP5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ca–P bond distances ranging from 2.84–3.23 Å. In the tenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form distorted CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, edges with two CaP6 octahedra, edges with two CaP5 trigonal bipyramids, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ca–P bond distances ranging from 2.86–3.04 Å. In the eleventh Ca2+ site, Ca2+ is bonded to five P+2.73- atoms to form distorted CaP5 trigonal bipyramids that share corners with five CaP6 octahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with four CaP6 octahedra, an edgeedge with one MnP4 tetrahedra, and a faceface with one CaP6 octahedra. The corner-sharing octahedra tilt angles range from 33–69°. There are a spread of Ca–P bond distances ranging from 2.88–3.07 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.90–3.42 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six P+2.73- atoms. There are a spread of Ca–P bond distances ranging from 2.89–3.46 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with four CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with two CaP6 octahedra, an edgeedge with one CaP5 trigonal bipyramid, and faces with two CaP6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ca–P bond distances ranging from 2.94–3.10 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to six P+2.73- atoms to form CaP6 octahedra that share corners with eight CaP6 octahedra, corners with two equivalent MnP4 tetrahedra, faces with two equivalent CaP6 octahedra, and faces with two equivalent CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Ca–P bond distances ranging from 2.86–3.10 Å. Mn2+ is bonded to four P+2.73- atoms to form MnP4 tetrahedra that share corners with twelve CaP6 octahedra and edges with two CaP5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Mn–P bond distances ranging from 2.41–2.43 Å. There are eleven inequivalent P+2.73- sites. In the first P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the second P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the third P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the fourth P+2.73- site, P+2.73- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to eight Ca2+ atoms. In the sixth P+2.73- site, P+2.73- is bonded in a 7-coordinate geometry to seven Ca2+ and one Mn2+ atom. In the seventh P+2.73- site, P+2.73- is bonded to seven Ca2+ atoms to form distorted corner-sharing PCa7 pentagonal bipyramids. In the eighth P+2.73- site, P+2.73- is bonded in a 9-coordinate geometry to eight Ca2+ and one P+2.73- atom. The P–P bond length is 2.37 Å. In the ninth P+2.73- site, P+2.73- is bonded in a 9-coordinate geometry to eight Ca2+ and one P+2.73- atom. In the tenth P+2.73- site, P+2.73- is bonded to seven Ca2+ atoms to form distorted corner-sharing PCa7 pentagonal bipyramids. In the eleventh P+2.73- site, P+2.73- is bonded in a 8-coordinate geometry to seven Ca2+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca19Ag8N7 by Materials Project

Ca19Ag8N7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted L-shaped geometry to four equivalent Ag and two equivalent N atoms. All Ca–Ag bond lengths are 3.47 Å. Both Ca–N bond lengths are 2.41 Å. In the second Ca site, Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.54 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Ag and two N atoms. All Ca–Ag bond lengths are 3.64 Å. There are one shorter (2.35 Å) and one longer (2.41 Å) Ca–N bond lengths. Ag is bonded to nine Ca and three equivalent Ag atoms to form AgCa9Ag3 cuboctahedra that share corners with three equivalent AgCa9Ag3 cuboctahedra, corners with six equivalent NCa6 octahedra, edges with three equivalent AgCa9Ag3 cuboctahedra, faces with six equivalent AgCa9Ag3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Ag bond lengths are 3.05 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight equivalent AgCa9Ag3 cuboctahedra, corners with two NCa6 octahedra, edges with four equivalent NCa6 octahedra, and faces with four equivalent AgCa9Ag3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3InAu3 by Materials Project

Ca3Au3In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to six Au and three equivalent In atoms. There are a spread of Ca–Au bond distances ranging from 3.18–3.27 Å. There are two shorter (3.42 Å) and one longer (3.63 Å) Ca–In bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven Au atoms. There are a spread of Ca–Au bond distances ranging from 3.04–3.14 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.11–3.19 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Ca and three equivalent In atoms. There are two shorter (2.93 Å) and one longer (2.96 Å) Au–In bond lengths. In the second Au site, Au is bonded in a 7-coordinate geometry to six Ca, two equivalent Au, and one In atom. Both Au–Au bond lengths are 2.88 Å. The Au–In bond length is 2.84 Å. In the third Au site, Au is bonded in a 7-coordinate geometry to seven Ca and two equivalent Au atoms. Both Au–Au bond lengths are 2.96 Å. In is bonded in a 12-coordinate geometry to three equivalent Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2In4Au3 by Materials Project

Ca2Au3In4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five Au and eight In atoms. There are a spread of Ca–Au bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.37–3.46 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six Au atoms. There are a spread of Ca–Au bond distances ranging from 3.31–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.78–2.94 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four Ca and five In atoms. There are a spread of Au–In bond distances ranging from 2.77–2.99 Å. In the third Au site, Au is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Au–In bond distances ranging from 2.79–2.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the second In site, In is bonded in a 4-coordinate geometry to one Ca and four Au atoms. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ca and four Au atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to three equivalent Ca and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2SiO4F by Materials Project

Ca2NaSiO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.19–2.56 Å. There are one shorter (2.19 Å) and one longer (2.83 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.07 Å. There are one shorter (2.44 Å) and one longer (2.85 Å) Na–F bond lengths. In the third 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 2.28–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.19–2.35 Å. The Na–F bond length is 2.22 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.23–2.56 Å. The Ca–F bond length is 2.31 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.13–2.65 Å. The Ca–F bond length is 2.17 Å. In the third Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.88 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.89 Å. There are one shorter (2.37 Å) and one longer (2.38 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to five O2- and one F1- atom to form distorted CaO5F octahedra that share corners with two equivalent SiO4 tetrahedra and corners with two equivalent SiO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.17–2.68 Å. The Ca–F bond length is 2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.21–2.40 Å. The Ca–F bond length is 2.53 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.16–2.53 Å. The Ca–F bond length is 2.21 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.20–2.80 Å. The Ca–F bond length is 2.35 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form corner-sharing SiO3F tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.63 Å. The Si–F bond length is 1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CaO5F octahedra and a cornercorner with one SiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. In the fourth Si4+ site, Si4+ is bonded to five O2- atoms to form SiO5 trigonal bipyramids that share corners with two equivalent CaO5F octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Si–O bond distances ranging from 1.69–1.85 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Ca2+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two Ca2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two Ca2+, and one Si4+ atom to form ONaCa2Si trigonal pyramids that share an edgeedge with one ONa2CaSi trigonal pyramid and an edgeedge with one FNa2Ca2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Na1+ and three Ca2+ atoms. In the thirteenth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Si4+ atom to form distorted ONa2CaSi trigonal pyramids that share a cornercorner with one FNa2Ca2 trigonal pyramid and an edgeedge with one ONaCa2Si trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Ca2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two Ca2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Ca2+, and one Si4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two Ca2+ atoms to form distorted FNa2Ca2 trigonal pyramids that share a cornercorner with one ONa2CaSi trigonal pyramid and an edgeedge with one ONaCa2Si trigonal pyramid. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two Ca2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2LuSi2O7F2 by Materials Project

NaCa2LuSi2O7F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. The Na–F bond length is 2.45 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one F1- atom to form NaO3F trigonal pyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.46–2.63 Å. The Na–F bond length is 2.47 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.35–2.71 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 Å. There are a spread of Na–F bond distances ranging from 2.44–2.67 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, a cornercorner with one NaO3F trigonal pyramid, an edgeedge with one CaO4F trigonal bipyramid, and an edgeedge with one SiO3F2 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.16–2.69 Å. The Ca–F bond length is 2.81 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO4F square pyramid, corners with two SiO4 tetrahedra, a cornercorner with one NaO3F trigonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.12–2.46 Å. The Ca–F bond length is 2.29 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F trigonal bipyramids that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.17–2.38 Å. The Ca–F bond length is 2.21 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to three O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.16–2.79 Å. The Ca–F bond length is 2.20 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.76 Å. There are one shorter (2.25 Å) and one longer (2.35 Å) Ca–F bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to four O2- and one F1- atom to form distorted CaO4F square pyramids that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There are a spread of Ca–O bond distances ranging from 2.21–2.53 Å. The Ca–F bond length is 2.28 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.51 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Ca–F bond lengths. In the eighth 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 2.22–2.60 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.13–2.71 Å. The Lu–F bond length is 2.59 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Lu–O bond distances ranging from 2.02–2.55 Å. In the third Lu3+ site, Lu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Lu–O bond distances ranging from 2.05–2.51 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to six O2- and one F1- atom. There are a spread of Lu–O bond distances ranging from 2.06–2.59 Å. The Lu–F bond length is 2.89 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.63 Å) and one longer (1.78 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si4+ site, Si4+ is bonded to three O2- and two F1- atoms to form SiO3F2 trigonal bipyramids that share a cornercorner with one SiO3F tetrahedra, a cornercorner with one CaO4F trigonal bipyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.87 Å. There is one shorter (1.70 Å) and one longer (1.79 Å) Si–F bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one CaO4F square pyramid, a cornercorner with one SiO3F tetrahedra, and a cornercorner with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share an edgeedge with one CaO4F trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the sixth Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There is one shorter (1.74 Å) and one longer (1.84 Å) Si–O bond length. The Si–F bond length is 1.73 Å. In the seventh Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, a cornercorner with one SiO3F2 trigonal bipyramid, and a cornercorner with one NaO3F trigonal pyramid. There is one shorter (1.60 Å) and two longer (1.64 Å) Si–O bond length. The Si–F bond length is 1.69 Å. In the eighth Si4+ site, Si4+ is bonded to three O2- and one F1- atom to form SiO3F tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.68 Å. The Si–F bond length is 1.65 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, and one Lu3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the thirteenth O2- site, O2- is bonded to one Na1+, two Ca2+, and one Lu3+ atom to form distorted edge-sharing ONaCa2Lu tetrahedra. In the fourteenth O2- site, O2- is bonded to two Na1+, one Ca2+, and one Lu3+ atom to form distorted corner-sharing ONa2CaLu trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Lu3+ atom. In the sixteenth O2- site, O2- is bonded to one Ca2+, two Lu3+, and one Si4+ atom to form distorted OCaLu2Si trigonal pyramids that share a cornercorner with one ONa2CaLu trigonal pyramid and an edgeedge with one ONaCa2Lu tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Lu3+, and one O2- atom. The O–O bond length is 1.50 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.51 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, one Si4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Lu3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Lu3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and two Si4+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one Lu3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Na1+, one Lu3+, and one Si4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ca2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ni7B2 by Materials Project

Ca3Ni7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to one Ca and twelve Ni atoms. The Ca–Ca bond length is 3.08 Å. There are a spread of Ca–Ni bond distances ranging from 3.00–3.08 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Ni, and six equivalent B atoms. All Ca–Ni bond lengths are 2.91 Å. All Ca–B bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeWO6 by Materials Project

CaWFeO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.85 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.83 Å. There are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six FeO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six WO6 octahedra and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is two shorter (1.98 Å) and four longer (1.99 Å) Fe–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca, one W, and one Fe atom. In the fourth O site, O is bonded in a distorted square co-planar geometry to two equivalent Ca, one W, and one Fe atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Ca, one W, and one Fe atom. In the eighth O site, O is bonded in a distorted square co-planar geometry to two Ca, one W, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13(Ge11Au25)2 by Materials Project

Ca13(Au25Ge11)2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight equivalent Au and twelve equivalent Ge atoms. All Ca–Au bond lengths are 3.67 Å. All Ca–Ge bond lengths are 3.68 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Au and four Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.15–3.32 Å. There are a spread of Ca–Ge bond distances ranging from 3.31–3.35 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to three equivalent Ca, three Au, and three Ge atoms. There are a spread of Au–Au bond distances ranging from 2.92–3.08 Å. There are a spread of Au–Ge bond distances ranging from 2.67–2.89 Å. In the second Au site, Au is bonded in a 4-coordinate geometry to four Ca, three equivalent Au, and four Ge atoms. There are three shorter (2.63 Å) and one longer (2.80 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Au, and two equivalent Ge atoms. All Au–Au bond lengths are 3.01 Å. Both Au–Ge bond lengths are 2.84 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to three equivalent Ca, seven Au, and two equivalent Ge atoms. The Au–Au bond length is 2.91 Å. There are one shorter (2.65 Å) and one longer (2.74 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Ca and eight Au atoms. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight Au atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Ca and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3La2Sb3O14 by Materials Project

Ca3La2Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.87 Å. In the second Ca site, Ca is bonded to eight O atoms to form CaO8 hexagonal bipyramids that share edges with six SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.65 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.31 Å) and four longer (2.33 Å) Ca–O bond lengths. La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.83 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are two shorter (1.97 Å) and four longer (2.04 Å) Sb–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent Sb atoms. In the second O site, O is bonded to two Ca, one La, and one Sb atom to form a mixture of distorted corner and edge-sharing OCa2LaSb tetrahedra. In the third O site, O is bonded to two Ca and two equivalent La atoms to form OCa2La2 tetrahedra that share corners with ten OCa2LaSb tetrahedra and edges with three OCaLa2Sb tetrahedra. In the fourth O site, O is bonded to one Ca, two equivalent La, and one Sb atom to form distorted OCaLa2Sb tetrahedra that share corners with ten OCaLa2Sb tetrahedra and edges with three OCa2LaSb tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ge4Au7 by Materials Project

Ca3Au7Ge4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to nine Au and five Ge atoms. There are a spread of Ca–Au bond distances ranging from 3.13–3.41 Å. There are a spread of Ca–Ge bond distances ranging from 3.18–3.41 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six Au and two equivalent Ge atoms. There are two shorter (3.13 Å) and four longer (3.28 Å) Ca–Au bond lengths. Both Ca–Ge bond lengths are 3.15 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ca, four Au, and three Ge atoms. There are two shorter (2.93 Å) and two longer (2.97 Å) Au–Au bond lengths. There are one shorter (2.82 Å) and two longer (2.84 Å) Au–Ge bond lengths. In the second Au site, Au is bonded in a 10-coordinate geometry to four Ca, four Au, and two equivalent Ge atoms. There are one shorter (2.96 Å) and one longer (2.98 Å) Au–Au bond lengths. Both Au–Ge bond lengths are 2.58 Å. In the third Au site, Au is bonded to four equivalent Ca, six Au, and two equivalent Ge atoms to form distorted face-sharing AuCa4Ge2Au6 cuboctahedra. Both Au–Ge bond lengths are 2.74 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to four Ca, one Au, and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.79 Å) Au–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Ca, four Au, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Ca, five Au, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPO4 by Materials Project

CaPO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.64 Å. In the second 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 2.38–2.67 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5V3O13 by Materials Project

Ca5V3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first 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 2.41–2.94 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.38 Å) and three longer (2.46 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with six equivalent CaO6 pentagonal pyramids, corners with three equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. V is bonded to four O atoms to form VO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.73–1.76 Å. There are five inequivalent O sites. In the first O site, O is bonded to three Ca and one V atom to form distorted edge-sharing OCa3V tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ca atoms. In the third O site, O is bonded in a 4-coordinate geometry to three Ca and one V atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one V atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg by Materials Project

MgCa crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent Ca and eight Mg atoms to form distorted CaCa4Mg8 cuboctahedra that share corners with six equivalent CaCa4Mg8 cuboctahedra, edges with fourteen CaCa4Mg8 cuboctahedra, and faces with eight equivalent CaCa5Mg7 cuboctahedra. There are two shorter (3.62 Å) and two longer (3.69 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.42–3.70 Å. In the second Ca site, Ca is bonded to five Ca and seven Mg atoms to form distorted CaCa5Mg7 cuboctahedra that share corners with twelve equivalent CaCa5Mg7 cuboctahedra, edges with ten CaCa4Mg8 cuboctahedra, and faces with eight CaCa4Mg8 cuboctahedra. There are one shorter (3.49 Å) and two longer (3.58 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.45–3.64 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Ca atoms. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAsO4 by Materials Project

CaAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second 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 2.40–2.71 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ca9B7O21F2 by Materials Project

Li5Ca9B7O21F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.56 Å. In the second 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 1.95–2.51 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 1.93–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.35–2.71 Å. Both Li–F bond lengths are 1.82 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 2.43–2.57 Å. Both Li–F bond lengths are 1.82 Å. There are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.58 Å. The Ca–F bond length is 2.59 Å. In the second 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 2.34–2.51 Å. The Ca–F bond length is 2.64 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 2.34–2.43 Å. The Ca–F bond length is 2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. The Ca–F bond length is 2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–F bond length is 2.64 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form a mixture of distorted corner and edge-sharing CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.52 Å. The Ca–F bond length is 2.59 Å. In the seventh 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 2.35–2.85 Å. In the eighth 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 2.37–2.56 Å. In the ninth 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 2.37–2.81 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, two Ca2+, and one B3+ atom to form distorted corner-sharing OLi2Ca2B trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, two equivalent Ca2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi2Ca2B trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ca2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Ca2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ca2+, and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GeO5)2 by Materials Project

Ca5(GeO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with four CaO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with eight CaO6 octahedra, corners with three equivalent GeO4 tetrahedra, edges with two CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six CaO6 octahedra and edges with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.76 Å) and three longer (1.80 Å) Ge–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Ca and one Ge atom. In the fourth O site, O is bonded to three Ca and one Ge atom to form distorted corner-sharing OCa3Ge tetrahedra. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Zn51 by Materials Project

Ca4Zn51 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to twenty-four Zn atoms. There are a spread of Ca–Zn bond distances ranging from 3.51–3.57 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.53–2.95 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.76 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.54–2.75 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Ca and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.84 Å. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.96 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to two Ca and nine Zn atoms. Both Zn–Zn bond lengths are 2.67 Å. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Ca and ten Zn atoms. There are one shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the ninth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. In the tenth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms.

36 MATERIALS SCIENCE↗