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Materials Data on Ca3Al2SO16 by Materials Project

Ca3Al2SO16 crystallizes in the monoclinic C2/c 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 a spread of Ca–O bond distances ranging from 2.40–2.59 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 2.32–2.76 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one Al atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Al atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Al atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca14Al12Zn4O35 by Materials Project

Ca14Zn4Al12O35 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent ZnO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.32 Å) and three longer (2.43 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 three equivalent CaO6 pentagonal pyramids, corners with six AlO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and a faceface with one AlO6 octahedra. There are three shorter (2.35 Å) and three longer (2.42 Å) Ca–O bond lengths. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AlO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.12 Å) Zn–O bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent CaO7 pentagonal bipyramids. All Al–O bond lengths are 1.78 Å. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent CaO7 pentagonal bipyramids and faces with four equivalent CaO6 pentagonal pyramids. All Al–O bond lengths are 1.95 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids, corners with four AlO4 tetrahedra, and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids, corners with two equivalent CaO6 pentagonal pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AlO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.83 Å) Al–O bond length. There are five inequivalent O sites. In the first O site, O is bonded to two Ca, one Zn, and one Al atom to form distorted OCa2AlZn tetrahedra that share corners with two equivalent OCa5Al octahedra, corners with seven OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, and an edgeedge with one OCa5Al octahedra. The corner-sharing octahedra tilt angles range from 34–70°. In the second O site, O is bonded to two Ca and two Al atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, a cornercorner with one OCa3Al2 trigonal bipyramid, corners with six equivalent OCa2Al2 trigonal pyramids, an edgeedge with one OCa5Al octahedra, and an edgeedge with one OCa3Al2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–62°. In the third O site, O is bonded to four equivalent Zn atoms to form corner-sharing OZn4 tetrahedra. In the fourth O site, O is bonded to five Ca and one Al atom to form OCa5Al octahedra that share a cornercorner with one OCa5Al octahedra, corners with four equivalent OCa2AlZn tetrahedra, corners with two equivalent OCa3Al2 trigonal bipyramids, corners with four equivalent OCa2Al2 trigonal pyramids, edges with two equivalent OCa2AlZn tetrahedra, edges with two equivalent OCa2Al2 trigonal pyramids, and faces with four equivalent OCa5Al octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to three equivalent Ca and two Al atoms to form distorted OCa3Al2 trigonal bipyramids that share corners with three equivalent OCa5Al octahedra, corners with six equivalent OCa2AlZn tetrahedra, corners with three equivalent OCa2Al2 trigonal pyramids, edges with three equivalent OCa3Al2 trigonal bipyramids, and edges with three equivalent OCa2Al2 trigonal pyramids. The corner-sharing octahedral tilt angles are 33°.

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Materials Data on Ba8Ca3Nb5O24 by Materials Project

Ba8Ca3Nb5O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with three CaO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.90–3.16 Å. 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 six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.28 Å) and two longer (2.32 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.91–2.42 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.97–2.17 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.08 Å) Nb–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four equivalent Ba, one Ca, and one Nb atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Nb atoms. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the sixth O site, O is bonded to four equivalent Ba and two Nb atoms to form distorted corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Ca5Mg by Materials Project

Ca5Mg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to ten Ca and two equivalent Mg atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen equivalent CaCa10Mg2 cuboctahedra, edges with four equivalent MgCa12 cuboctahedra, edges with fourteen CaCa10Mg2 cuboctahedra, faces with four equivalent MgCa12 cuboctahedra, and faces with sixteen CaCa10Mg2 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.66–3.83 Å. Both Ca–Mg bond lengths are 3.74 Å. In the second Ca site, Ca is bonded to nine Ca and three equivalent Mg atoms to form CaCa9Mg3 cuboctahedra that share corners with nine equivalent CaCa9Mg3 cuboctahedra, corners with nine equivalent MgCa12 cuboctahedra, edges with eighteen CaCa10Mg2 cuboctahedra, faces with three equivalent MgCa12 cuboctahedra, and faces with seventeen CaCa10Mg2 cuboctahedra. All Ca–Ca bond lengths are 3.77 Å. All Ca–Mg bond lengths are 3.77 Å. Mg is bonded to twelve Ca atoms to form MgCa12 cuboctahedra that share corners with eighteen equivalent CaCa9Mg3 cuboctahedra, edges with six equivalent MgCa12 cuboctahedra, edges with twelve equivalent CaCa10Mg2 cuboctahedra, faces with two equivalent MgCa12 cuboctahedra, and faces with eighteen CaCa10Mg2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ca4Hg9 by Materials Project

Ca4Hg9 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 11-coordinate geometry to eleven Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.14–3.58 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to ten Hg atoms. There are a spread of Ca–Hg bond distances ranging from 3.22–3.50 Å. There are six inequivalent Hg sites. In the first Hg site, Hg is bonded in a 6-coordinate geometry to six Ca atoms. In the second Hg site, Hg is bonded in a 7-coordinate geometry to six Ca and one Hg atom. The Hg–Hg bond length is 3.08 Å. In the third Hg site, Hg is bonded in a 5-coordinate geometry to five Ca and one Hg atom. The Hg–Hg bond length is 3.09 Å. In the fourth Hg site, Hg is bonded in a 3-coordinate geometry to three equivalent Ca and three equivalent Hg atoms. All Hg–Hg bond lengths are 3.21 Å. In the fifth Hg site, Hg is bonded in a 11-coordinate geometry to four equivalent Ca and four Hg atoms. In the sixth Hg site, Hg is bonded in a 4-coordinate geometry to four Ca atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca4Si3Pd4 by Materials Project

Ca4Pd4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to five Pd and five Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.97–3.10 Å. There are a spread of Ca–Si bond distances ranging from 3.00–3.48 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Ca–Pd bond distances ranging from 2.99–3.36 Å. There are a spread of Ca–Si bond distances ranging from 3.03–3.36 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three equivalent Si atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ca and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Pd atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ca and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaIn2Ir by Materials Project

CaIrIn2 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 1-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 2.98–3.18 Å. There are a spread of Ca–In bond distances ranging from 3.35–3.53 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to three Ir and ten In atoms. There are a spread of Ca–Ir bond distances ranging from 3.07–3.25 Å. There are a spread of Ca–In bond distances ranging from 3.32–3.61 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.76–2.83 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three Ca and six In atoms. There are a spread of Ir–In bond distances ranging from 2.78–2.82 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.12–3.28 Å. In the second In site, In is bonded in a 12-coordinate geometry to five Ca, three Ir, and four In atoms. There are one shorter (3.19 Å) and two longer (3.23 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPPt by Materials Project

CaPtP crystallizes in the orthorhombic Pmc2_1 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 six Pt and six P atoms. There are a spread of Ca–Pt bond distances ranging from 3.28–3.42 Å. There are a spread of Ca–P bond distances ranging from 3.00–3.17 Å. In the second Ca site, Ca is bonded in a 10-coordinate geometry to six Pt and four equivalent P atoms. There are a spread of Ca–Pt bond distances ranging from 3.03–3.23 Å. All Ca–P bond lengths are 3.03 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. The Pt–Pt bond length is 2.91 Å. There are a spread of Pt–P bond distances ranging from 2.30–2.45 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to six Ca, one Pt, and three P atoms. There are a spread of Pt–P bond distances ranging from 2.30–2.44 Å. There are two inequivalent P sites. In the first P site, P is bonded to four equivalent Ca and three Pt atoms to form a mixture of distorted face, edge, and corner-sharing PCa4Pt3 pentagonal bipyramids. In the second P site, P is bonded in a 9-coordinate geometry to six Ca and three Pt atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca6Al43W4 by Materials Project

Ca6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to one Ca, one W, and fifteen Al atoms. The Ca–Ca bond length is 3.45 Å. The Ca–W bond length is 3.51 Å. There are a spread of Ca–Al bond distances ranging from 3.10–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 10-coordinate geometry to two equivalent Ca and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.85 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.02 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ca and six Al atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two Al atoms. The Al–Al bond length is 2.76 Å. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to one Ca, two W, and three equivalent Al atoms. In the sixth Al site, Al is bonded to three equivalent Ca and nine Al atoms to form a mixture of face and corner-sharing AlCa3Al9 cuboctahedra. All Al–Al bond lengths are 2.84 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ca, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Zn3Ga by Materials Project

Ca2Zn3Ga crystallizes in the monoclinic Cm 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 nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.35 Å. There are one shorter (3.26 Å) and two longer (3.33 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.32 Å. There are two shorter (3.15 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. There are two shorter (2.63 Å) and one longer (2.92 Å) Zn–Zn bond lengths. The Zn–Ga bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two Zn, and two equivalent Ga atoms. The Zn–Zn bond length is 2.69 Å. Both Zn–Ga bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. The Zn–Ga bond length is 2.86 Å. Ga is bonded in a 10-coordinate geometry to six Ca and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Si3O11 by Materials Project

(Ca4Si6O19)2(O2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two oxygen molecules, two water molecules, and one Ca4Si6O19 framework. In the Ca4Si6O19 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are three inequivalent Si sites. In the first 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 1.63–1.65 Å. In the second 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 1.61–1.64 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the third O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. 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 to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the seventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted edge and corner-sharing OCa3Si tetrahedra. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si2O7)2 by Materials Project

CaAl2(Si2O7)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.48 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with four SiO4 tetrahedra and edges with two equivalent AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.50 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 1.73–1.80 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 CaO6 pentagonal pyramid. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid, corners with two AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar 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 one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. 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 bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. 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 bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2Al3Si3O13 by Materials Project

Ca2Al3Si3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.52 Å. In the second Ca site, Ca is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.74 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with five SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.29 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. 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 corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is three shorter (1.65 Å) and one longer (1.67 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Al, and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded to one Ca, two Al, and one Si atom to form a mixture of distorted corner and edge-sharing OCaAl2Si tetrahedra. 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 4-coordinate geometry to one Ca, two equivalent Al, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca13Nb3(Si2O9)4 by Materials Project

Ca13Nb3(Si2O9)4 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ca–O bond distances ranging from 2.29–2.59 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two NbO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–O bond distances ranging from 2.30–2.56 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.87 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 2.21–2.77 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 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 2.31–2.87 Å. In the tenth 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 2.34–2.84 Å. In the eleventh 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 2.28–2.87 Å. In the twelfth 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 2.23–2.64 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.94 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Nb–O bond distances ranging from 1.89–2.30 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Nb–O bond distances ranging from 1.91–2.17 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with four CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with four CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–78°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–72°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three CaO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra, corners with two NbO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–63°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Nb+4.67+ atom to form distorted OCa3Nb trigonal pyramids that share corners with three OCa3Si tetrahedra and an edgeedge with one OCa4 tetrahedra. In the fourth O2- site, O2- is bonded to three Ca2+ and one Nb+4.67+ atom to form distorted OCa3Nb tetrahedra that share corners with five OCa3Si tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with three OCa2Nb2 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the sixth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two OCa2Nb2 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted corner-sharing OCa3Si tetrahedra. In the tenth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted OCa3Si tetrahedra that share corners with two OCa4 tetrahedra and a cornercorner with one OCa3Nb trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Nb+4.67+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with four OCa3Nb tetrahedra and an edgeedge with one OCa2Nb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded to four Ca2+ atoms to form OCa4 tetrahedra that share corners with three OCa3Si tetrahedra and an edgeedge with one OCa3Nb trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Nb+4.67+ atom. In the twenty-sixth O2- site, O2- is bonded to two Ca2+ and two Nb+4.67+ atoms to form distorted OCa2Nb2 tetrahedra that share corners with two OCa3Si tetrahedra and edges with two OCa3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Nb+4.67+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGe2Pt by Materials Project

CaPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ca–Pt bond lengths are 3.29 Å. There are a spread of Ca–Ge bond distances ranging from 3.30–3.47 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to six equivalent Pt and nine Ge atoms. All Ca–Pt bond lengths are 3.28 Å. There are a spread of Ca–Ge bond distances ranging from 3.05–3.51 Å. Pt is bonded in a 10-coordinate geometry to five Ca and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to five Ca and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ca, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Ca, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaBe(SiO4)3 by Materials Project

(CaBeSi3O11)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two oxygen molecules and one CaBeSi3O11 framework. In the CaBeSi3O11 framework, 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 two equivalent BeO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.48 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with eight SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.67 Å. Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There is three shorter (1.58 Å) and one longer (1.67 Å) Be–O bond length. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent BeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a single-bond geometry to one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Be atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one Si atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca2P8O35 by Materials Project

Na4Ca2P8O35 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.71 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.59 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.68 Å. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Zn3Ag by Materials Project

Ca2AgZn3 crystallizes in the monoclinic Cm 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 three equivalent Ag and nine Zn atoms. There are one shorter (3.30 Å) and two longer (3.36 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.14–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.15–3.42 Å. Ag is bonded in a 10-coordinate geometry to six Ca and four Zn atoms. There are three shorter (2.71 Å) and one longer (2.82 Å) Ag–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Zn atoms. The Zn–Zn bond length is 2.62 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms.

36 MATERIALS SCIENCE↗