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Materials Data on K3Ca2Mg10Si16(HO12)4 by Materials Project

K3Ca2Mg10Si16(HO12)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.39–2.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.34–2.77 Å. Ca is bonded in a 7-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.07 Å. There are a spread of Mg–O bond distances ranging from 1.89–2.34 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the sixth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.94 Å. In the seventh Si site, Si is bonded in a see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.69–1.82 Å. In the eighth Si site, Si is bonded to one H and four O atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. The Si–H bond length is 1.61 Å. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Ca, one Si, and one O atom. The O–O bond length is 1.47 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2WN2 by Materials Project

Ca2WN2 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 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length is 1.93 Å. There are a spread of W–N bond distances ranging from 1.66–2.66 Å. In the second W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. There are a spread of W–N bond distances ranging from 1.65–2.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two W2+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaCo3CuO12 by Materials Project

Sr3CaCo3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.74 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.65–2.74 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.88–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is two shorter (1.94 Å) and four longer (1.98 Å) Cu–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Cu atoms to form distorted OSr3CaCu2 octahedra that share corners with ten OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with two equivalent OSr4CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaCo2 octahedra, edges with four OSr3CaCu2 octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourth O site, O is bonded to three Sr, one Ca, and two equivalent Co atoms to form distorted OSr3CaCo2 octahedra that share corners with eighteen OSr3CaCu2 octahedra, edges with four OSr3CaCo2 octahedra, and faces with two equivalent OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with fourteen OSr3CaCo2 octahedra, edges with two equivalent OSr3CaCoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the seventh O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with sixteen OSr3CaCo2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Co, and one Cu atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with sixteen OSr3CaCu2 octahedra, edges with four OSr4CoCu octahedra, and faces with six OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GePd)6 by Materials Project

Ca5(PdGe)6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Ge atoms to form face-sharing CaGe6 octahedra. All Ca–Ge bond lengths are 3.07 Å. In the second Ca site, Ca is bonded to six equivalent Pd and six equivalent Ge atoms to form CaGe6Pd6 cuboctahedra that share corners with twelve equivalent CaGe6Pd6 cuboctahedra, faces with six equivalent CaGe6Pd6 cuboctahedra, and faces with two equivalent CaGe6 octahedra. All Ca–Pd bond lengths are 3.13 Å. All Ca–Ge bond lengths are 3.24 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.60 Å. Ge is bonded in a 10-coordinate geometry to five Ca, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3NbO6 by Materials Project

Ca3NbO6 crystallizes in the monoclinic P2_1/c 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 eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.06 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one Nb atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to four Ca and one Nb atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ca2Mg(S2O9)2 by Materials Project

K2Ca2Mg(S2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.31 Å. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.80 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Ca, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca, one Mg, and one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K, one Ca, one Mg, and one S atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, and one S atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3TlO5 by Materials Project

Ca3TlO5 crystallizes in the orthorhombic Cmcm 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 CaO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–65°. There are a spread of Ca–O bond distances ranging from 2.21–2.43 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.31 Å) and four longer (2.55 Å) Ca–O bond lengths. Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.20 Å) and four longer (2.40 Å) Tl–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa4 tetrahedra, corners with three equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa4 tetrahedra, and edges with three equivalent OCa4Tl trigonal bipyramids. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form distorted OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa4 tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to four Ca atoms to form OCa4 tetrahedra that share corners with six equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa4 tetrahedra, corners with eight equivalent OCa4Tl trigonal bipyramids, and edges with two equivalent OCa4Tl trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCd2(ClO)6 by Materials Project

CaCd2(O2Cl3)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one CaCd2(O2Cl3)2 framework. In the CaCd2(O2Cl3)2 framework, Ca is bonded in a 7-coordinate geometry to four O and three Cl atoms. There are a spread of Ca–O bond distances ranging from 2.61–2.77 Å. There are a spread of Ca–Cl bond distances ranging from 2.57–2.71 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.54–2.97 Å. In the second Cd site, Cd is bonded to six Cl atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.59–2.85 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one Cd atom. In the second Cl site, Cl is bonded in a distorted bent 150 degrees geometry to one Ca and one Cd atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Cd atoms. In the fifth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal planar geometry to one Ca and two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCO3 by Materials Project

CaCO3 is Calcite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first 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 2.33–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ca–O bond distances ranging from 2.38–2.44 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Ca–O bond distances ranging from 2.32–2.44 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.46 Å. In the sixth 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 2.34–2.46 Å. In the seventh 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 2.34–2.47 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.47 Å. There are nine inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the ninth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5CoPb3 by Materials Project

Ca5CoPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to two equivalent Co and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing CaCo2Pb5 pentagonal bipyramids. Both Ca–Co bond lengths are 2.93 Å. There are a spread of Ca–Pb bond distances ranging from 3.29–3.65 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Ca–Pb bond lengths are 3.38 Å. Co is bonded to six equivalent Ca atoms to form face-sharing CoCa6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg5 by Materials Project

CaMg5 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded to two equivalent Ca and ten Mg atoms to form CaCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with six equivalent MgCa2Mg10 cuboctahedra, edges with five MgCa3Mg9 cuboctahedra, faces with two equivalent CaCa2Mg10 cuboctahedra, and faces with eight MgCa3Mg9 cuboctahedra. Both Ca–Ca bond lengths are 3.31 Å. There are a spread of Ca–Mg bond distances ranging from 3.31–3.44 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.31 Å. In the second Mg site, Mg is bonded to three equivalent Ca and nine Mg atoms to form MgCa3Mg9 cuboctahedra that share corners with six equivalent MgCa3Mg9 cuboctahedra, edges with two equivalent CaCa2Mg10 cuboctahedra, edges with six equivalent MgCa2Mg10 cuboctahedra, faces with five equivalent CaCa2Mg10 cuboctahedra, and faces with five MgCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.37 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with six equivalent CaCa2Mg10 cuboctahedra, corners with six equivalent MgCa2Mg10 cuboctahedra, edges with three equivalent CaCa2Mg10 cuboctahedra, edges with six equivalent MgCa3Mg9 cuboctahedra, faces with three equivalent CaCa2Mg10 cuboctahedra, and faces with five MgCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.48 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to one Ca and eleven Mg atoms. There are two shorter (3.21 Å) and two longer (3.31 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca and nine Mg atoms. Both Mg–Mg bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH8(BrO6)2 by Materials Project

CaH8(O6Br)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaH8(O6Br)2 ribbon oriented in the (0, 1, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.69 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the seventh O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.66 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.64 Å. In the ninth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.67 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one Br atom. The O–Br bond length is 1.65 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a tetrahedral geometry to four O atoms. In the second Br site, Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdAs2 by Materials Project

Ca2CdAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ca–As bond distances ranging from 2.93–3.10 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with four CaAs6 octahedra, edges with three CdAs4 tetrahedra, edges with three CaAs5 trigonal bipyramids, and a faceface with one CaAs5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 3.08–3.40 Å. In the third Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with four CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with six CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ca–As bond distances ranging from 2.94–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with six CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with six CaAs6 octahedra, edges with three CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs5 square pyramid. There are a spread of Ca–As bond distances ranging from 3.06–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with three CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with five CdAs4 tetrahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ca–As bond distances ranging from 3.04–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–As bond distances ranging from 2.96–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–As bond distances ranging from 2.94–3.20 Å. In the eighth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ca–As bond distances ranging from 3.00–3.28 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with eight CaAs5 square pyramids, corners with six CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with four CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with three CdAs4 tetrahedra, and faces with two CaAs5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 2.97–3.52 Å. In the tenth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with five CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, edges with two CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.95 Å) and four longer (3.02 Å) Ca–As bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with five CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with three CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cd–As bond distances ranging from 2.67–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with six CaAs5 square pyramids, corners with four CdAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with three CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cd–As bond distances ranging from 2.65–2.89 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with four CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–68°. There are a spread of Cd–As bond distances ranging from 2.69–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share a cornercorner with one CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, and edges with five CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–As bond distances ranging from 2.70–2.95 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with three CaAs6 octahedra, edges with two equivalent CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of Cd–As bond distances ranging from 2.70–3.05 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three Ca2+ and three Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Cd2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six Ca2+ and three Cd2+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the eighth As3- site, As3- is bonded to six Ca2+ and one Cd2+ atom to form distorted AsCa6Cd pentagonal bipyramids that share corners with two equivalent AsCa5Cd2 pentagonal bipyramids, an edgeedge with one AsCa5Cd2 pentagonal bipyramid, and faces with two equivalent AsCa6Cd pentagonal bipyramids. In the ninth As3- site, As3- is bonded to five Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa5Cd2 pentagonal bipyramids. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(SiO6)2 by Materials Project

CaAl2(SiO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.99 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si3O10)2 by Materials Project

CaAl2(Si3O10)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.79 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.72 Å) and two longer (1.80 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid, corners with two equivalent AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO8 hexagonal bipyramid, a cornercorner with one AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca, one Al, and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca10P6CO27 by Materials Project

Ca10(PO4)6(CO3) crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first 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 2.36–2.42 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the third 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 2.33–2.67 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.83 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.69 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 2.30–2.69 Å. 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 2.36–2.75 Å. In the ninth 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 2.37–2.40 Å. In the tenth 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 2.31–2.53 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Tl5 by Materials Project

Ca3Tl5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.23–3.46 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Tl atoms. There are a spread of Ca–Tl bond distances ranging from 3.35–3.53 Å. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 5-coordinate geometry to five Ca and four equivalent Tl atoms. There are two shorter (3.32 Å) and two longer (3.46 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to six Ca and four Tl atoms. Both Tl–Tl bond lengths are 3.25 Å. In the third Tl site, Tl is bonded in a 6-coordinate geometry to six Ca and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Al2(SiO6)2 by Materials Project

Ca3Al2(SiO6)2 crystallizes in the tetragonal I4_1/acd 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 O atoms. There are four shorter (2.27 Å) and four longer (2.68 Å) Ca–O bond lengths. In the second 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 2.34–2.54 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Ca, one Al, and one Si atom to form a mixture of distorted edge and corner-sharing OCa2AlSi trigonal pyramids. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one Al atom. In the third O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗